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

C30H46O4 — CID 11503749

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

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

(4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 11503749) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID11503749
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(CO)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C30H46O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1
InChIKeySEOWASFHYNYGBU-RHXAIUOTSA-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 (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

CID 73659
CID 73659
CID 119034
CID 119034
CID 10114
CID 10114
CID 10494
CID 10494
CID 64945
CID 64945
CID 73299
CID 73299
CID 94320
CID 94320
CID 73412
CID 73412
CID 168928
CID 168928
CID 73309
CID 73309
CID 73398
CID 73398
CID 12305517
CID 12305517

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 11503749) is (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(CO)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is SEOWASFHYNYGBU-RHXAIUOTSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)13-15-29(24(33)34)16-14-27(5)19(20(29)17-25)7-8-22-28(27,6)11-9-21-26(3,4)23(32)10-12-30(21,22)18-31/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22-,27+,28+,29-,30+/m0/s1.
What are the key properties of (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-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 (4aS,6aS,6aS,6bR,8aR,12aS,14bS)-12a-(hydroxymethyl)-2,2,6a,6b,9,9-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 11503749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).