Melilotigenin C

CAT: 0926-FM42740-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-FM42740-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

188970-21-0

MDL Number

MFCD20274994

Smiles

C[C@]12CCC (=O) [C@] ([C@@H]1CC[C@@]3 ([C@@H]2CC=C4[C@]3 (CC[C@@]5 ([C@H]4CC (C[C@H]5O) (C) C) C) C) C) (C) CO

Controlled

Chemical Information

Melilotigenin C

(4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one has been reported in Oxytropis falcata and Melilotus messanensis with data available.

CAS Number	188970-21-0
PubChem CID	10551785
IUPAC Name	(4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
Molecular Formula	C30H48O3
Molecular Weight	456.7
XLogP	6.6
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	33
Formal Charge	0
Complexity	889

SMILES

C[C@]12CCC(=O)[C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO

InChI

InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1

InChIKey

ZSSKGAAIGRYCEP-SDDNWOMQSA-N

Chemical Structure

2D Structure

CAS: 188970-21-0

CID: 10551785

Formula: C30H48O3

MW: 456.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	456.7
XLogP3	6.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	456.36034539
Monoisotopic Mass	456.36034539
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	889
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
TN4514	Melilotigenin B
TN4515	Melilotigenin C

Melilotigenin C

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