(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid

C30H42O6 — CID 18639639

IUPAC(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C(=O)C(=O)[C@@H]1O
InChIInChI=1S/C30H42O6/c1-25(2)19-8-9-29(6)21(30(19,7)23(34)20(32)22(25)33)18(31)14-16-17-15-27(4,24(35)36)11-10-26(17,3)12-13-28(16,29)5/h14,17,19,21-22,33H,8-13,15H2,1-7H3,(H,35,36)/t17-,19?,21+,22+,26-,27+,28-,29-,30+/m1/s1
InChIKeyAFOKKJFZAMUOGO-PBMADIAASA-N
MW498.66 g/mol
LogP4.77
Rot. Bonds1

About (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid (PubChem CID 18639639) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid
PubChem CID18639639
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C(=O)C(=O)[C@@H]1O
InChIInChI=1S/C30H42O6/c1-25(2)19-8-9-29(6)21(30(19,7)23(34)20(32)22(25)33)18(31)14-16-17-15-27(4,24(35)36)11-10-26(17,3)12-13-28(16,29)5/h14,17,19,21-22,33H,8-13,15H2,1-7H3,(H,35,36)/t17-,19?,21+,22+,26-,27+,28-,29-,30+/m1/s1
InChIKeyAFOKKJFZAMUOGO-PBMADIAASA-N
XLogP4.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid with MolForge

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Related Compounds

(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-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 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-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 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-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 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-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 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-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 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-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 67197437
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CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-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 124721092
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CID 25028810
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-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 52947144
(2R,4aR,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-methoxy-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 163030196
(2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-10-(hydroxymethyl)-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 118653312

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid (CID 18639639) is (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid is CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C(=O)C(=O)[C@@H]1O.
What is the InChIKey of (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid?
The InChIKey is AFOKKJFZAMUOGO-PBMADIAASA-N. The full InChI is InChI=1S/C30H42O6/c1-25(2)19-8-9-29(6)21(30(19,7)23(34)20(32)22(25)33)18(31)14-16-17-15-27(4,24(35)36)11-10-26(17,3)12-13-28(16,29)5/h14,17,19,21-22,33H,8-13,15H2,1-7H3,(H,35,36)/t17-,19?,21+,22+,26-,27+,28-,29-,30+/m1/s1.
What are the key properties of (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid?
(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid has a molecular weight of 498.66 g/mol, XLogP of 4.77, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 18639639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).