(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one

C30H48O2 — CID 162967661

IUPAC(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
SMILESCC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1C
InChIInChI=1S/C30H48O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h11,19-22,24-25,31H,9-10,12-17H2,1-8H3/t19-,20-,21-,22-,24+,25+,27-,28-,29-,30-/m1/s1
InChIKeyNHVBRVMNGMPCEO-IBPYKDARSA-N
MW440.71 g/mol
LogP7.20
Rot. Bonds

About (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one

(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one (PubChem CID 162967661) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one.

Molecular Properties

Compound Name(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
PubChem CID162967661
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one
SMILESCC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1C
InChIInChI=1S/C30H48O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h11,19-22,24-25,31H,9-10,12-17H2,1-8H3/t19-,20-,21-,22-,24+,25+,27-,28-,29-,30-/m1/s1
InChIKeyNHVBRVMNGMPCEO-IBPYKDARSA-N
XLogP7.20
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 ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one with MolForge

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Related Compounds

(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 122179215
[(3S,4aR,5R,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] hexadecanoate
CID 15484406
(5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate
CID 85211577
(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 51694083
(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
CID 21140118
(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 11720063
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162976866
(4aS,6aR,6aR,6bR,8R,8aR,12aR,14aS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid
CID 162961980
(5S,6S,8R,9R,10R,13S,14S,17S)-17-[(2S)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-6-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91613138
(4aR,5R,6aR,6bS,8aR,12aS,14aS,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162927462
(3aS,5aS,5bR,7S,11aR,11bR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
CID 137326753

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one?
The IUPAC name of (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one (CID 162967661) is (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one.
What is the SMILES notation for (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one?
The canonical SMILES for (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one is CC1=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2[C@@H]1C.
What is the InChIKey of (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one?
The InChIKey is NHVBRVMNGMPCEO-IBPYKDARSA-N. The full InChI is InChI=1S/C30H48O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h11,19-22,24-25,31H,9-10,12-17H2,1-8H3/t19-,20-,21-,22-,24+,25+,27-,28-,29-,30-/m1/s1.
What are the key properties of (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one?
(4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6aR,6aR,6bR,8aS,12S,12aS,14aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydropicen-3-one is sourced from PubChem (CID 162967661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).