2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid

C38H53NO4 — CID 10008540

IUPAC2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
SMILESCC12CC[C@](C)(CNC(=O)c3ccccc3C(=O)O)CC1=C1C=CC3C4(C)CCC(O)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C38H53NO4/c1-33(2)28-14-17-38(7)29(36(28,5)16-15-30(33)40)13-12-26-27-22-34(3,18-19-35(27,4)20-21-37(26,38)6)23-39-31(41)24-10-8-9-11-25(24)32(42)43/h8-13,28-30,40H,14-23H2,1-7H3,(H,39,41)(H,42,43)/t28?,29?,30?,34-,35?,36?,37+,38?/m0/s1
InChIKeyCBMYAOXNAWCGFM-OLULWJOXSA-N
MW587.85 g/mol
LogP8.20
Rot. Bonds4

About 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid

2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 10008540) has the molecular formula C38H53NO4 and a molecular weight of 587.85 g/mol. Its IUPAC name is 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
PubChem CID10008540
Molecular FormulaC38H53NO4
Molecular Weight587.85 g/mol
Exact Mass587.40
IUPAC Name2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
SMILESCC12CC[C@](C)(CNC(=O)c3ccccc3C(=O)O)CC1=C1C=CC3C4(C)CCC(O)C(C)(C)C4CCC3(C)[C@]1(C)CC2
InChIInChI=1S/C38H53NO4/c1-33(2)28-14-17-38(7)29(36(28,5)16-15-30(33)40)13-12-26-27-22-34(3,18-19-35(27,4)20-21-37(26,38)6)23-39-31(41)24-10-8-9-11-25(24)32(42)43/h8-13,28-30,40H,14-23H2,1-7H3,(H,39,41)(H,42,43)/t28?,29?,30?,34-,35?,36?,37+,38?/m0/s1
InChIKeyCBMYAOXNAWCGFM-OLULWJOXSA-N
XLogP8.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid
CID 11599841
tert-butyl N-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl]carbamate
CID 11512957
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 131751692
[(2S,6aS)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methyl benzoate
CID 10009439
(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-(aminomethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-amine
CID 11669325
(3S,4aR,6aR,6aS,6bR,8aR,10R,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902901
(3R,4aR,6aR,6aS,6bR,8aR,10S,12aS)-3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
CID 162902903
(4aR,6aR,6aS,6bR,8aR,10R,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid
CID 3081568
2-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(2-carboxycyclopentene-1-carbonyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]cyclopentene-1-carboxylic acid
CID 11600134
5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS)-10-(3,5-dicarboxybenzoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methoxycarbonyl]benzene-1,3-dicarboxylic acid
CID 11629265
[(3S,4aR,6aR,6bS,8aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl] acetate
CID 14137653
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(3S,4aS,6aR,6bS,8aR,11S,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71355895

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid (CID 10008540) is 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid is CC12CC[C@](C)(CNC(=O)c3ccccc3C(=O)O)CC1=C1C=CC3C4(C)CCC(O)C(C)(C)C4CCC3(C)[C@]1(C)CC2.
What is the InChIKey of 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is CBMYAOXNAWCGFM-OLULWJOXSA-N. The full InChI is InChI=1S/C38H53NO4/c1-33(2)28-14-17-38(7)29(36(28,5)16-15-30(33)40)13-12-26-27-22-34(3,18-19-35(27,4)20-21-37(26,38)6)23-39-31(41)24-10-8-9-11-25(24)32(42)43/h8-13,28-30,40H,14-23H2,1-7H3,(H,39,41)(H,42,43)/t28?,29?,30?,34-,35?,36?,37+,38?/m0/s1.
What are the key properties of 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid?
2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 587.85 g/mol, XLogP of 8.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicen-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 10008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).