(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid

C30H46O3 — CID 122403975

IUPAC(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H]2C1=C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C
InChIInChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33)/t19-,21-,22+,24+,26-,27+,29-,30+/m1/s1
InChIKeyNKDDWRFPMADJKX-XSHRGJNRSA-N
MW454.70 g/mol
LogP7.18
Rot. Bonds6

About (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid

(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid (PubChem CID 122403975) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
PubChem CID122403975
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H]2C1=C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C
InChIInChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33)/t19-,21-,22+,24+,26-,27+,29-,30+/m1/s1
InChIKeyNKDDWRFPMADJKX-XSHRGJNRSA-N
XLogP7.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid with MolForge

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Related Compounds

(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
(3S,4S,5R,10S,12R,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 122403606
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,4S,5R,10S,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 22298938
(1R,5R,6S,7S,10S,13R,14S,15R)-13-acetyloxy-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-18-oxatetracyclo[12.3.1.02,11.05,10]octadec-2(11)-ene-6-carboxylic acid
CID 122403608
(6R)-6-[(5R,10S,13R,14S,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 70116139
2-[(5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 50991315
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503
(2R,6R)-6-[(3R,4R,7S,10S,13R,17R)-3,4-dihydroxy-4,7,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 156743065
(1S,3S,4S,6S,7S,8R,10S,11S,12S,15R,16R)-4,6,10-trihydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 10720258
(6R)-6-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 24862540
3-hydroxy-4,10,13-trimethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 74427964

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid?
The IUPAC name of (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-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 122403975) is (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid.
What is the SMILES notation for (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid?
The canonical SMILES for (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid is C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C[C@H]2C1=C)[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC3)C(C)C.
What is the InChIKey of (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid?
The InChIKey is NKDDWRFPMADJKX-XSHRGJNRSA-N. The full InChI is InChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33)/t19-,21-,22+,24+,26-,27+,29-,30+/m1/s1.
What are the key properties of (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid?
(3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,4aR,6bR,9R,10aR,11bS)-3-hydroxy-4,11b-dimethyl-10-methylidene-9-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4a,5,6,6b,7,8,9,10a,11-dodecahydrobenzo[a]fluorene-4-carboxylic acid is sourced from PubChem (CID 122403975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).