(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid

C30H46O4 — CID 90866482

IUPAC(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
SMILESCC1=CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIInChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,10,20-23,31,34H,9,11-17H2,1-7H3,(H,32,33)/t20?,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
InChIKeyNYRAGAWMQJMNAA-YJPOEKJYSA-N
MW470.69 g/mol
LogP6.12
Rot. Bonds1

About (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid

(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid (PubChem CID 90866482) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
PubChem CID90866482
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
SMILESCC1=CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIInChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,10,20-23,31,34H,9,11-17H2,1-7H3,(H,32,33)/t20?,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
InChIKeyNYRAGAWMQJMNAA-YJPOEKJYSA-N
XLogP6.12
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The IUPAC name of (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid (CID 90866482) is (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The canonical SMILES for (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid is CC1=CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@]1(C)O.
What is the InChIKey of (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid?
The InChIKey is NYRAGAWMQJMNAA-YJPOEKJYSA-N. The full InChI is InChI=1S/C30H46O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,10,20-23,31,34H,9,11-17H2,1-7H3,(H,32,33)/t20?,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1.
What are the key properties of (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid?
(1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.12, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6aR,6aS,6bR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 90866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).