[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate

C43H64O8S — CID 18601515

IUPAC[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
SMILESCC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C43H64O8S/c1-27(38(52(45,46)31-14-10-9-11-15-31)37(48-28(2)44)39-40(3,4)51-41(5,6)50-39)33-19-20-34-32-18-17-29-26-30(49-36-16-12-13-25-47-36)21-23-42(29,7)35(32)22-24-43(33,34)8/h9-11,14-15,17,27,30,32-39H,12-13,16,18-26H2,1-8H3/t27-,30-,32-,33+,34-,35-,36?,37?,38?,39+,42-,43+/m0/s1
InChIKeyJLAMBUSYGRDMFX-CFCNTZGGSA-N
MW741.04 g/mol
LogP8.82
Rot. Bonds9

About [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate

[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate (PubChem CID 18601515) has the molecular formula C43H64O8S and a molecular weight of 741.04 g/mol. Its IUPAC name is [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate.

Molecular Properties

Compound Name[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
PubChem CID18601515
Molecular FormulaC43H64O8S
Molecular Weight741.04 g/mol
Exact Mass740.43
IUPAC Name[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate
SMILESCC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C43H64O8S/c1-27(38(52(45,46)31-14-10-9-11-15-31)37(48-28(2)44)39-40(3,4)51-41(5,6)50-39)33-19-20-34-32-18-17-29-26-30(49-36-16-12-13-25-47-36)21-23-42(29,7)35(32)22-24-43(33,34)8/h9-11,14-15,17,27,30,32-39H,12-13,16,18-26H2,1-8H3/t27-,30-,32-,33+,34-,35-,36?,37?,38?,39+,42-,43+/m0/s1
InChIKeyJLAMBUSYGRDMFX-CFCNTZGGSA-N
XLogP8.82
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The IUPAC name of [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate (CID 18601515) is [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate.
What is the SMILES notation for [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The canonical SMILES for [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate is CC(=O)OC(C([C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
The InChIKey is JLAMBUSYGRDMFX-CFCNTZGGSA-N. The full InChI is InChI=1S/C43H64O8S/c1-27(38(52(45,46)31-14-10-9-11-15-31)37(48-28(2)44)39-40(3,4)51-41(5,6)50-39)33-19-20-34-32-18-17-29-26-30(49-36-16-12-13-25-47-36)21-23-42(29,7)35(32)22-24-43(33,34)8/h9-11,14-15,17,27,30,32-39H,12-13,16,18-26H2,1-8H3/t27-,30-,32-,33+,34-,35-,36?,37?,38?,39+,42-,43+/m0/s1.
What are the key properties of [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate?
[(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate has a molecular weight of 741.04 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(benzenesulfonyl)-3-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butyl] acetate is sourced from PubChem (CID 18601515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).