(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one

C30H48O — CID 162891199

IUPAC(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one
SMILESCC(C)[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C30H48O/c1-19(2)25-22(31)18-24-28(25,6)16-17-29(7)21-10-11-23-26(3,4)13-9-14-27(23,5)20(21)12-15-30(24,29)8/h12,19,21,23-25H,9-11,13-18H2,1-8H3/t21-,23-,24+,25-,27+,28-,29+,30-/m0/s1
InChIKeyGOOGDVBOYLWGDB-FUTKGYOTSA-N
MW424.71 g/mol
LogP8.23
Rot. Bonds1

About (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one

(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one (PubChem CID 162891199) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one.

Molecular Properties

Compound Name(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one
PubChem CID162891199
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one
SMILESCC(C)[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C30H48O/c1-19(2)25-22(31)18-24-28(25,6)16-17-29(7)21-10-11-23-26(3,4)13-9-14-27(23,5)20(21)12-15-30(24,29)8/h12,19,21,23-25H,9-11,13-18H2,1-8H3/t21-,23-,24+,25-,27+,28-,29+,30-/m0/s1
InChIKeyGOOGDVBOYLWGDB-FUTKGYOTSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one with MolForge

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Related Compounds

(3R,3aR,5aR,5bS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162945646
(3R,3aR,5aR,5bS,6R,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-ol
CID 162880653
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 50990088
(3R,3aR,5aR,5bS,7aS,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
CID 162894653
(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
CID 53319374
4,4,10,13,14-pentamethyl-17-(6-methyl-4-oxoheptan-2-yl)-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163023217
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
(2S,8R,11S,12S,15R,16R)-2,7,7,12,16-pentamethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
CID 163022078
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162946202
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one?
The IUPAC name of (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one (CID 162891199) is (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one.
What is the SMILES notation for (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one?
The canonical SMILES for (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one is CC(C)[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one?
The InChIKey is GOOGDVBOYLWGDB-FUTKGYOTSA-N. The full InChI is InChI=1S/C30H48O/c1-19(2)25-22(31)18-24-28(25,6)16-17-29(7)21-10-11-23-26(3,4)13-9-14-27(23,5)20(21)12-15-30(24,29)8/h12,19,21,23-25H,9-11,13-18H2,1-8H3/t21-,23-,24+,25-,27+,28-,29+,30-/m0/s1.
What are the key properties of (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one?
(3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one has a molecular weight of 424.71 g/mol, XLogP of 8.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,5bR,7aS,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 162891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).