(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one

C27H40O2 — CID 90271016

IUPAC(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one
SMILESCC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H40O2/c1-16(28)27-22-7-5-4-6-19(22)24(27)15-23-20-9-8-17-14-18(29)10-12-25(17,2)21(20)11-13-26(23,27)3/h17,19-24H,4-15H2,1-3H3/t17?,19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1
InChIKeyYDHYILIBTQNHSX-VDKYVHNVSA-N
MW396.62 g/mol
LogP6.22
Rot. Bonds1

About (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one

(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one (PubChem CID 90271016) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one.

Molecular Properties

Compound Name(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one
PubChem CID90271016
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one
SMILESCC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H40O2/c1-16(28)27-22-7-5-4-6-19(22)24(27)15-23-20-9-8-17-14-18(29)10-12-25(17,2)21(20)11-13-26(23,27)3/h17,19-24H,4-15H2,1-3H3/t17?,19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1
InChIKeyYDHYILIBTQNHSX-VDKYVHNVSA-N
XLogP6.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one with MolForge

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Related Compounds

(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(2S,4S,8R,9S,12S,13S,18S)-8-acetyl-9,13-dimethylpentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,6-dien-16-one
CID 167489996
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(1S,2R,10R,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricos-5-en-7-one
CID 67670351
(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one?
The IUPAC name of (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one (CID 90271016) is (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one.
What is the SMILES notation for (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one?
The canonical SMILES for (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one is CC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one?
The InChIKey is YDHYILIBTQNHSX-VDKYVHNVSA-N. The full InChI is InChI=1S/C27H40O2/c1-16(28)27-22-7-5-4-6-19(22)24(27)15-23-20-9-8-17-14-18(29)10-12-25(17,2)21(20)11-13-26(23,27)3/h17,19-24H,4-15H2,1-3H3/t17?,19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1.
What are the key properties of (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one?
(1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one has a molecular weight of 396.62 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10S,11S,14S,15S)-15-acetyl-10,14-dimethylhexacyclo[12.9.0.02,11.05,10.015,22.016,21]tricosan-7-one is sourced from PubChem (CID 90271016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).