(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]butan-1-ol

C41H62O7S — CID 18601517

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]butan-1-ol
SMILESC[C@H](C(C(O)[C@H]1OC(C)(C)OC1(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H62O7S/c1-26(36(49(43,44)29-13-9-8-10-14-29)35(42)37-38(2,3)48-39(4,5)47-37)31-18-19-32-30-17-16-27-25-28(46-34-15-11-12-24-45-34)20-22-40(27,6)33(30)21-23-41(31,32)7/h8-10,13-14,16,26,28,30-37,42H,11-12,15,17-25H2,1-7H3/t26-,28-,30-,31+,32-,33-,34?,35?,36?,37+,40-,41+/m0/s1
InChIKeySPVRNFKDWRYZRB-NRJGBAGVSA-N
MW699.01 g/mol
LogP8.25
Rot. Bonds8

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]butan-1-ol

(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]butan-1-ol (PubChem CID 18601517) has the molecular formula C41H62O7S and a molecular weight of 699.01 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]butan-1-ol.

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]butan-1-ol
PubChem CID18601517
Molecular FormulaC41H62O7S
Molecular Weight699.01 g/mol
Exact Mass698.42
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]butan-1-ol
SMILESC[C@H](C(C(O)[C@H]1OC(C)(C)OC1(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H62O7S/c1-26(36(49(43,44)29-13-9-8-10-14-29)35(42)37-38(2,3)48-39(4,5)47-37)31-18-19-32-30-17-16-27-25-28(46-34-15-11-12-24-45-34)20-22-40(27,6)33(30)21-23-41(31,32)7/h8-10,13-14,16,26,28,30-37,42H,11-12,15,17-25H2,1-7H3/t26-,28-,30-,31+,32-,33-,34?,35?,36?,37+,40-,41+/m0/s1
InChIKeySPVRNFKDWRYZRB-NRJGBAGVSA-N
XLogP8.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.01
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]butan-1-ol with MolForge

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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]butan-1-ol?
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]butan-1-ol (CID 18601517) 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]butan-1-ol.
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]butan-1-ol?
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]butan-1-ol is C[C@H](C(C(O)[C@H]1OC(C)(C)OC1(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.
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]butan-1-ol?
The InChIKey is SPVRNFKDWRYZRB-NRJGBAGVSA-N. The full InChI is InChI=1S/C41H62O7S/c1-26(36(49(43,44)29-13-9-8-10-14-29)35(42)37-38(2,3)48-39(4,5)47-37)31-18-19-32-30-17-16-27-25-28(46-34-15-11-12-24-45-34)20-22-40(27,6)33(30)21-23-41(31,32)7/h8-10,13-14,16,26,28,30-37,42H,11-12,15,17-25H2,1-7H3/t26-,28-,30-,31+,32-,33-,34?,35?,36?,37+,40-,41+/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]butan-1-ol?
(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]butan-1-ol has a molecular weight of 699.01 g/mol, XLogP of 8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]butan-1-ol is sourced from PubChem (CID 18601517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).