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Stigmasta-3,5-diene

CAT: 0572-TRC-S686745-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S686745-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4970-37-0
Hazard Statement
No Data Available
Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.CC(C)[C@H](C)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC=C8C=CCC[C@]8(C)[C@H]7CC[C@]56C
Molecular Formula
C29 H48 . C28 H46
Molecular Weight
779.36
InChI
InChI=1S/C29H48.C28H46/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6;1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3;7,9,12,19-21,23-26H,8,10-11,13-18H2,1-6H3/t21-,22-,24+,25-,26+,27+,28+,29-;20-,21-,23+,24-,25+,26+,27+,28-/m11/s1
Additionnal Information
IUPAC name: (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene;(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Stigmasta-3,5-diene

Stigmasta-3,5-diene has been reported in Haloxylon salicornicum with data available.

CAS Number4970-37-0
PubChem CID13783149
IUPAC Name(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
Molecular FormulaC29H48
Molecular Weight396.7
XLogP10.6
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity638
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC=C4)C)C)C(C)C
InChI
InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3/t21-,22-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
ICCTZARHLGPHMT-BPIBQTEVSA-N
Chemical Structure
2D Structure
2D structure of Stigmasta-3,5-diene
CAS: 4970-37-0
CID: 13783149
Formula: C29H48
MW: 396.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.7
XLogP310.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Exact Mass396.375601531
Monoisotopic Mass396.375601531
Topological Polar Surface Area0 Ų
Heavy Atom Count29
Formal Charge0
Complexity638
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-N13374Stigmasta-4,22-diene-3beta,6beta-diol
AR-S10833-01Stigmasta-3,5,22-Triene
HY-N12188-01Stigmasta-3,5-dien-7-one
582730Stigmasta-5,8-dien-3-ol
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HY-W127575-01Cholesta-3,5-diene

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