(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C29H46O6 — CID 124857427

IUPAC(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]1CC2)C(C)C
InChIInChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34)/t18-,21-,22-,24+,25+,26+,28+,29+/m1/s1
InChIKeyCOTTWHFDYUNZOT-UGXVKEFJSA-N
MW490.68 g/mol
LogP4.66
Rot. Bonds9

About (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 124857427) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID124857427
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESC=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]1CC2)C(C)C
InChIInChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34)/t18-,21-,22-,24+,25+,26+,28+,29+/m1/s1
InChIKeyCOTTWHFDYUNZOT-UGXVKEFJSA-N
XLogP4.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 138319352
(3S,4S,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 124903725
(3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 124903726
17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 74820655
(4S,5S,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13,14-tetramethyl-2,4,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42611993
3-hydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74820654
(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102507972
(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163010654
(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68987154
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162844910
(3R,4R,4aS,6bS,9R,10aS,11bR)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2S)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
CID 163065069

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 124857427) is (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is C=C(C[C@H](O)[C@H](C)C(=O)CC[C@@H]1C2=C(CC[C@]1(C)O)[C@]1(C)CC[C@H](O)[C@@H](C(=O)O)[C@H]1CC2)C(C)C.
What is the InChIKey of (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is COTTWHFDYUNZOT-UGXVKEFJSA-N. The full InChI is InChI=1S/C29H46O6/c1-16(2)17(3)15-25(32)18(4)23(30)10-9-21-19-7-8-22-26(27(33)34)24(31)12-13-28(22,5)20(19)11-14-29(21,6)35/h16,18,21-22,24-26,31-32,35H,3,7-15H2,1-2,4-6H3,(H,33,34)/t18-,21-,22-,24+,25+,26+,28+,29+/m1/s1.
What are the key properties of (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
(1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 490.68 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,7S,8R,10aR)-2,7-dihydroxy-8-[(4S,5S)-5-hydroxy-4,8-dimethyl-7-methylidene-3-oxononyl]-4a,7-dimethyl-1,2,3,4,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 124857427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).