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Ocotillone

CAT: 0926-XAA54921-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA54921-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22549-21-9
MDL Number
MFCD17214841
Smiles
CC1 (C2CCC3 (C (C2 (CCC1=O) C) CCC4C3 (CCC4C5 (CCC (O5) C (C) (C) O) C) C) C) C
Molecular Formula
C30H50O3
Molecular Weight
458.7 g/mol
Controlled
No

Chemical Information

Ocotillone I

See also: Ocotillone (annotation moved to).

CAS Number22549-21-9
PubChem CID25567101
IUPAC Name(5R,8R,9R,10R,13R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP6.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity830
SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@]5(CC[C@H](O5)C(C)(C)O)C
InChI
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30-/m1/s1
InChIKey
XSQYWMLMQVUWSF-FEDWKDCGSA-N
Chemical Structure
2D Structure
2D structure of Ocotillone I
CAS: 22549-21-9
CID: 25567101
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area46.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity830
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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