1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

C30H48O2 — CID 162989730

IUPAC1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(=O)C1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C21
InChIInChI=1S/C30H48O2/c1-19(31)27(5)17-15-26(4)16-18-29(7)20(24(26)27)9-10-22-28(6)13-12-23(32)25(2,3)21(28)11-14-30(22,29)8/h20-22,24H,9-18H2,1-8H3
InChIKeyYZQVZVXMDDBIFG-UHFFFAOYSA-N
MW440.71 g/mol
LogP7.64
Rot. Bonds1

About 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 162989730) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
PubChem CID162989730
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESCC(=O)C1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C21
InChIInChI=1S/C30H48O2/c1-19(31)27(5)17-15-26(4)16-18-29(7)20(24(26)27)9-10-22-28(6)13-12-23(32)25(2,3)21(28)11-14-30(22,29)8/h20-22,24H,9-18H2,1-8H3
InChIKeyYZQVZVXMDDBIFG-UHFFFAOYSA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one with MolForge

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Related Compounds

(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-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 7092729
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-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 147691483
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
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
(2S,4aR,4bR,10aR)-2,4a,4b,7,7,10a-hexamethyl-8-oxo-1-propyl-1,3,4,5,6,6a,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid;ethene
CID 143148870
2-[(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-1-yl]prop-2-enal
CID 11848142
(1R,2R,5S,8S,10R,14R,15R)-8-(2-hydroxypropan-2-yl)-1,2,5,15,19,19-hexamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
CID 11340099
(3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bR)-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 129316671
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-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 162852762
potassium (1R,5aR)-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-carboxylate
CID 44655528
(1S,3aR,5aR,5bR,11aR,11bR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aR,5aR,5bR,11aR,11bR,13aR)-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 162026439
methyl (4aS,6aR,6aR,6bR,12aR,14aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 90473514

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The IUPAC name of 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 162989730) is 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.
What is the SMILES notation for 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The canonical SMILES for 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is CC(=O)C1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C21.
What is the InChIKey of 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The InChIKey is YZQVZVXMDDBIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(31)27(5)17-15-26(4)16-18-29(7)20(24(26)27)9-10-22-28(6)13-12-23(32)25(2,3)21(28)11-14-30(22,29)8/h20-22,24H,9-18H2,1-8H3.
What are the key properties of 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 440.71 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 162989730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).