(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

C28H45O5- — CID 11945066

IUPAC(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)[O-])C(=O)C1
InChIInChI=1S/C28H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(26(31)32)23(13-15-27(21,22)5)28(6)14-12-20(16-24(28)30)33-19(4)29/h17-18,20-23,25H,7-16H2,1-6H3,(H,31,32)/p-1/t18-,20+,21-,22+,23+,25-,27-,28-/m1/s1
InChIKeyXAJFPZPUIZSONS-PJGWRJOPSA-M
MW461.66 g/mol
LogP4.95
Rot. Bonds8

About (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate

(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (PubChem CID 11945066) has the molecular formula C28H45O5- and a molecular weight of 461.66 g/mol. Its IUPAC name is (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.

Molecular Properties

Compound Name(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
PubChem CID11945066
Molecular FormulaC28H45O5-
Molecular Weight461.66 g/mol
Exact Mass461.33
IUPAC Name(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
SMILESCC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)[O-])C(=O)C1
InChIInChI=1S/C28H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(26(31)32)23(13-15-27(21,22)5)28(6)14-12-20(16-24(28)30)33-19(4)29/h17-18,20-23,25H,7-16H2,1-6H3,(H,31,32)/p-1/t18-,20+,21-,22+,23+,25-,27-,28-/m1/s1
InChIKeyXAJFPZPUIZSONS-PJGWRJOPSA-M
XLogP4.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.66
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868240
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565236
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The IUPAC name of (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate (CID 11945066) is (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate.
What is the SMILES notation for (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The canonical SMILES for (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is CC(=O)O[C@H]1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]2C(=O)[O-])C(=O)C1.
What is the InChIKey of (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
The InChIKey is XAJFPZPUIZSONS-PJGWRJOPSA-M. The full InChI is InChI=1S/C28H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-25(26(31)32)23(13-15-27(21,22)5)28(6)14-12-20(16-24(28)30)33-19(4)29/h17-18,20-23,25H,7-16H2,1-6H3,(H,31,32)/p-1/t18-,20+,21-,22+,23+,25-,27-,28-/m1/s1.
What are the key properties of (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate?
(1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate has a molecular weight of 461.66 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4R,5S,7aR)-5-[(1R,4S)-4-acetyloxy-1-methyl-2-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate is sourced from PubChem (CID 11945066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).