(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid

C30H46O4 — CID 23651015

IUPAC(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26+,27-,28-,29+,30+/m0/s1
InChIKeyOACHIIJBVSXTEJ-VRKDNAIFSA-N
MW470.69 g/mol
LogP6.41
Rot. Bonds2

About (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid

(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid (PubChem CID 23651015) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid.

Molecular Properties

Compound Name(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid
PubChem CID23651015
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid
SMILESCC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26+,27-,28-,29+,30+/m0/s1
InChIKeyOACHIIJBVSXTEJ-VRKDNAIFSA-N
XLogP6.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid?
The IUPAC name of (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid (CID 23651015) is (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid.
What is the SMILES notation for (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid?
The canonical SMILES for (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid is CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid?
The InChIKey is OACHIIJBVSXTEJ-VRKDNAIFSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid?
(4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid is sourced from PubChem (CID 23651015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).