(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one

C29H44O2 — CID 162650157

IUPAC(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one
SMILESCC1(C)CCC2C(=O)C[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]13C
InChIInChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8-9,18,22-24,31H,10-17H2,1-7H3/t18?,22?,23-,24+,27+,28-,29-/m1/s1
InChIKeyCGVMOHMKRBXRIU-CVTZKBMXSA-N
MW424.67 g/mol
LogP6.88
Rot. Bonds

About (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one

(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one (PubChem CID 162650157) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one.

Molecular Properties

Compound Name(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one
PubChem CID162650157
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one
SMILESCC1(C)CCC2C(=O)C[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]13C
InChIInChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8-9,18,22-24,31H,10-17H2,1-7H3/t18?,22?,23-,24+,27+,28-,29-/m1/s1
InChIKeyCGVMOHMKRBXRIU-CVTZKBMXSA-N
XLogP6.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one?
The IUPAC name of (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one (CID 162650157) is (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one.
What is the SMILES notation for (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one?
The canonical SMILES for (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one is CC1(C)CCC2C(=O)C[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]13C.
What is the InChIKey of (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one?
The InChIKey is CGVMOHMKRBXRIU-CVTZKBMXSA-N. The full InChI is InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8-9,18,22-24,31H,10-17H2,1-7H3/t18?,22?,23-,24+,27+,28-,29-/m1/s1.
What are the key properties of (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one?
(6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one has a molecular weight of 424.67 g/mol, XLogP of 6.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aS,6bR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12-dodecahydropicen-5-one is sourced from PubChem (CID 162650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).