10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

C30H48O2 — CID 171369811

IUPAC10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
SMILESCC1(C)CCC2(C)C(=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H48O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-23,31H,10-18H2,1-8H3
InChIKeyJNILQBJGUMWJIN-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.35
Rot. Bonds

About 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (PubChem CID 171369811) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

Molecular Properties

Compound Name10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
PubChem CID171369811
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
SMILESCC1(C)CCC2(C)C(=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C30H48O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-23,31H,10-18H2,1-8H3
InChIKeyJNILQBJGUMWJIN-UHFFFAOYSA-N
XLogP7.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one with MolForge

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Related Compounds

(4aS,6aS,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
CID 163045925
6,10-dihydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
CID 5316813
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3R,4aS,6aR,6bS,8S,8aS,12aS,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 162928195
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 3939968
(4aR,6aS,6bR,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 146159051
(4aR,5S,6aR,6aS,6bR,10S,12aR,14bR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 6453034
(4aS,6aR,6bR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 139305488
(4aR,5S,6aS,6aS,6bR,8aS,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 162851539
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 126683483

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The IUPAC name of 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (CID 171369811) is 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.
What is the SMILES notation for 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The canonical SMILES for 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is CC1(C)CCC2(C)C(=O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The InChIKey is JNILQBJGUMWJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-23,31H,10-18H2,1-8H3.
What are the key properties of 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one has a molecular weight of 440.71 g/mol, XLogP of 7.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is sourced from PubChem (CID 171369811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).