(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C44H56O4S — CID 134887485

IUPAC(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC1=C(/C=C/C(C)=C/C(C/C(C)=C/COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C44H56O4S/c1-30(14-19-40-32(3)11-10-24-43(40,4)5)27-36(49(46,47)35-12-8-7-9-13-35)28-31(2)23-26-48-34-16-18-37-33(29-34)15-17-39-38(37)22-25-44(6)41(39)20-21-42(44)45/h7-9,12-14,16,18-19,23,27,29,36,38-39,41H,10-11,15,17,20-22,24-26,28H2,1-6H3/b19-14+,30-27+,31-23+/t36?,38-,39-,41+,44+/m1/s1
InChIKeyCQVXMWSFJDSTJJ-RPSWTADTSA-N
MW681.00 g/mol
LogP10.70
Rot. Bonds10

About (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 134887485) has the molecular formula C44H56O4S and a molecular weight of 681.00 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID134887485
Molecular FormulaC44H56O4S
Molecular Weight681.00 g/mol
Exact Mass680.39
IUPAC Name(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC1=C(/C=C/C(C)=C/C(C/C(C)=C/COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)S(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C44H56O4S/c1-30(14-19-40-32(3)11-10-24-43(40,4)5)27-36(49(46,47)35-12-8-7-9-13-35)28-31(2)23-26-48-34-16-18-37-33(29-34)15-17-39-38(37)22-25-44(6)41(39)20-21-42(44)45/h7-9,12-14,16,18-19,23,27,29,36,38-39,41H,10-11,15,17,20-22,24-26,28H2,1-6H3/b19-14+,30-27+,31-23+/t36?,38-,39-,41+,44+/m1/s1
InChIKeyCQVXMWSFJDSTJJ-RPSWTADTSA-N
XLogP10.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.00
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11132151
(R)-10,13-Dimethyl-4-phenoxy-7-phenylsulfanyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione
CID 10051115
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenoxy-7-phenylsulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10368162
[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145968083
[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145987944
[(1R,2S,11R,14S,15R,16R)-16-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.4.2.01,14.02,11.05,10]henicosa-5(10),6,8,20-tetraenyl] acetate
CID 145992223
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145969433
1-[(1R,2S,11S,14S,15R,19S)-19-(benzenesulfonyl)-7-methoxy-14-methyl-15-pentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8,16-tetraenyl]ethanone
CID 145989575
1,1,1-trifluoro-7-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]heptane-3-sulfonyl fluoride
CID 134938946
(8R,9S,13S,14S)-13-methyl-3-[(1R,3S)-3-[4-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 139124957
(8R,9S,13S,14S)-3-((5,5-difluoro-5-(phenylsulfonyl)pentyl)oxy)-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
CID 163297796
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 134887485) is (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC1=C(/C=C/C(C)=C/C(C/C(C)=C/COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)S(=O)(=O)c2ccccc2)C(C)(C)CCC1.
What is the InChIKey of (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CQVXMWSFJDSTJJ-RPSWTADTSA-N. The full InChI is InChI=1S/C44H56O4S/c1-30(14-19-40-32(3)11-10-24-43(40,4)5)27-36(49(46,47)35-12-8-7-9-13-35)28-31(2)23-26-48-34-16-18-37-33(29-34)15-17-39-38(37)22-25-44(6)41(39)20-21-42(44)45/h7-9,12-14,16,18-19,23,27,29,36,38-39,41H,10-11,15,17,20-22,24-26,28H2,1-6H3/b19-14+,30-27+,31-23+/t36?,38-,39-,41+,44+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 681.00 g/mol, XLogP of 10.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134887485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).