(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

C27H38O2 — CID 67670351

IUPAC(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
SMILESCC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H38O2/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/h14,19-24H,4-13,15H2,1-3H3/t19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1
InChIKeyLDUIXMGGQJPMSW-HXQMOPMNSA-N
MW394.60 g/mol
LogP6.14
Rot. Bonds1

About (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

(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 (PubChem CID 67670351) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67670351
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(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
SMILESCC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C27H38O2/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/h14,19-24H,4-13,15H2,1-3H3/t19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1
InChIKeyLDUIXMGGQJPMSW-HXQMOPMNSA-N
XLogP6.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13472107
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[(8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99568880
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
(8R,9S,10R,13R,14S)-13-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 151656457
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
17-acetyl-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45357847
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@]12C3CCCCC3C1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (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?
The InChIKey is LDUIXMGGQJPMSW-HXQMOPMNSA-N. The full InChI is InChI=1S/C27H38O2/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/h14,19-24H,4-13,15H2,1-3H3/t19?,20-,21+,22?,23+,24?,25+,26+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.60 g/mol, XLogP of 6.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67670351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).