[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C40H54O4S — CID 10508248

IUPAC[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(S(=O)(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H54O4S/c1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(45(42,43)30-17-10-7-11-18-30)36(44-38(41)29-15-8-6-9-16-29)24-26-40(35,5)34(31)23-25-39(32,33)4/h6-11,15-18,27-28,31-34,36H,12-14,19-26H2,1-5H3/t28-,31+,32-,33+,34+,36-,39-,40-/m1/s1
InChIKeyJKIVFHAUFYRWJQ-BPZOMZTDSA-N
MW630.94 g/mol
LogP10.06
Rot. Bonds9

About [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 10508248) has the molecular formula C40H54O4S and a molecular weight of 630.94 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID10508248
Molecular FormulaC40H54O4S
Molecular Weight630.94 g/mol
Exact Mass630.37
IUPAC Name[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(S(=O)(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H54O4S/c1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(45(42,43)30-17-10-7-11-18-30)36(44-38(41)29-15-8-6-9-16-29)24-26-40(35,5)34(31)23-25-39(32,33)4/h6-11,15-18,27-28,31-34,36H,12-14,19-26H2,1-5H3/t28-,31+,32-,33+,34+,36-,39-,40-/m1/s1
InChIKeyJKIVFHAUFYRWJQ-BPZOMZTDSA-N
XLogP10.06
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.94
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574305
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-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] benzoate
CID 125029839
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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] benzoate
CID 99574950
[(3S,8R,9R,10R,13S,14R)-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] benzoate
CID 53393669
[(3R,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 99571094
(4S,5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10578048
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54334069
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
(5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10791834
[(3R,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-benzoylbenzoate
CID 10746095
[3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 4307653
[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125031764

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 10508248) is [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C(S(=O)(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is JKIVFHAUFYRWJQ-BPZOMZTDSA-N. The full InChI is InChI=1S/C40H54O4S/c1-27(2)13-12-14-28(3)32-21-22-33-31-19-20-35-37(45(42,43)30-17-10-7-11-18-30)36(44-38(41)29-15-8-6-9-16-29)24-26-40(35,5)34(31)23-25-39(32,33)4/h6-11,15-18,27-28,31-34,36H,12-14,19-26H2,1-5H3/t28-,31+,32-,33+,34+,36-,39-,40-/m1/s1.
What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?
[(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 630.94 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 10508248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).