10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one

C29H46O2 — CID 163007629

IUPAC10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one
SMILESCC1(C)CCC2C(=O)CC3(C)C(=C2C1)CCC1C2(C)CCC(O)C(C)(C)C2CCC13C
InChIInChI=1S/C29H46O2/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/h18,22-24,31H,8-17H2,1-7H3
InChIKeyKEBNFNINPQTCOU-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.10
Rot. Bonds

About 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one

10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one (PubChem CID 163007629) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one.

Molecular Properties

Compound Name10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one
PubChem CID163007629
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one
SMILESCC1(C)CCC2C(=O)CC3(C)C(=C2C1)CCC1C2(C)CCC(O)C(C)(C)C2CCC13C
InChIInChI=1S/C29H46O2/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/h18,22-24,31H,8-17H2,1-7H3
InChIKeyKEBNFNINPQTCOU-UHFFFAOYSA-N
XLogP7.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one with MolForge

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Related Compounds

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CID 124540685
(4aS,6aR,6aS,6bR,8aR,10S,12aR)-N-[2-(dimethylamino)ethyl]-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxamide
CID 155446165
(3S,4aR,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
CID 10927738
(3S,8R,10R,14R,17R)-17-amino-3-hydroxy-4,4,8,10,14,17-hexamethyl-2,3,5,6,7,9,11,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 142351133
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
(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
(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
(3S,4aS,6aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-13-one
CID 163061896
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361
[(2S,4aR,4bR,10aS,10bR,12aR)-7-[[(4aS,4bR,6aR,8S,10aR,10bR)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-2,3,4,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-1-yl]sulfanyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,8,9,10,11,12,12a-dodecahydrochrysen-2-yl] acetate
CID 24859927
(5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 154790471
(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 14079468

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one?
The IUPAC name of 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one (CID 163007629) is 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one.
What is the SMILES notation for 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one?
The canonical SMILES for 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one is CC1(C)CCC2C(=O)CC3(C)C(=C2C1)CCC1C2(C)CCC(O)C(C)(C)C2CCC13C.
What is the InChIKey of 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one?
The InChIKey is KEBNFNINPQTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/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/h18,22-24,31H,8-17H2,1-7H3.
What are the key properties of 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one?
10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one has a molecular weight of 426.69 g/mol, XLogP of 7.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicen-5-one is sourced from PubChem (CID 163007629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).