(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C38H56O7 — CID 22209686

IUPAC(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)/t22-,23+,25-,27-,28-,29+,34+,35+,36-,37+,38+/m0/s1
InChIKeyIPIHZIYZLLMCRF-PCJAHYAKSA-N
MW624.86 g/mol
LogP7.85
Rot. Bonds4

About (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 22209686) has the molecular formula C38H56O7 and a molecular weight of 624.86 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID22209686
Molecular FormulaC38H56O7
Molecular Weight624.86 g/mol
Exact Mass624.40
IUPAC Name(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)/t22-,23+,25-,27-,28-,29+,34+,35+,36-,37+,38+/m0/s1
InChIKeyIPIHZIYZLLMCRF-PCJAHYAKSA-N
XLogP7.85
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

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CID 89202962
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CID 45024399
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potassium (Z)-4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 22209686) is (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](OC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is IPIHZIYZLLMCRF-PCJAHYAKSA-N. The full InChI is InChI=1S/C38H56O7/c1-33(2)27-12-15-38(7)29(36(27,5)14-13-28(33)45-31(42)23-11-9-8-10-22(23)30(40)41)26(39)20-24-25-21-35(4,32(43)44)17-16-34(25,3)18-19-37(24,38)6/h20,22-23,25,27-29H,8-19,21H2,1-7H3,(H,40,41)(H,43,44)/t22-,23+,25-,27-,28-,29+,34+,35+,36-,37+,38+/m0/s1.
What are the key properties of (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 624.86 g/mol, XLogP of 7.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 22209686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).