(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C38H56O5S — CID 18601512

IUPAC(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H56O5S/c1-26(25-44(40,41)28-11-5-4-6-12-28)30-17-18-31-29-16-15-27-23-38(39,35-14-8-10-22-43-35)24-33(34-13-7-9-21-42-34)37(27,3)32(29)19-20-36(30,31)2/h4-6,11-12,15,26,29-35,39H,7-10,13-14,16-25H2,1-3H3/t26-,29+,30-,31+,32+,33-,34?,35?,36-,37+,38+/m1/s1
InChIKeyDPFUJCRXIOTSPX-ACXXPMSKSA-N
MW624.93 g/mol
LogP7.77
Rot. Bonds6

About (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 18601512) has the molecular formula C38H56O5S and a molecular weight of 624.93 g/mol. Its IUPAC name is (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID18601512
Molecular FormulaC38H56O5S
Molecular Weight624.93 g/mol
Exact Mass624.38
IUPAC Name(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H56O5S/c1-26(25-44(40,41)28-11-5-4-6-12-28)30-17-18-31-29-16-15-27-23-38(39,35-14-8-10-22-43-35)24-33(34-13-7-9-21-42-34)37(27,3)32(29)19-20-36(30,31)2/h4-6,11-12,15,26,29-35,39H,7-10,13-14,16-25H2,1-3H3/t26-,29+,30-,31+,32+,33-,34?,35?,36-,37+,38+/m1/s1
InChIKeyDPFUJCRXIOTSPX-ACXXPMSKSA-N
XLogP7.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 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 (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 18601512) is (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](O)(C5CCCCO5)C[C@H](C5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DPFUJCRXIOTSPX-ACXXPMSKSA-N. The full InChI is InChI=1S/C38H56O5S/c1-26(25-44(40,41)28-11-5-4-6-12-28)30-17-18-31-29-16-15-27-23-38(39,35-14-8-10-22-43-35)24-33(34-13-7-9-21-42-34)37(27,3)32(29)19-20-36(30,31)2/h4-6,11-12,15,26,29-35,39H,7-10,13-14,16-25H2,1-3H3/t26-,29+,30-,31+,32+,33-,34?,35?,36-,37+,38+/m1/s1.
What are the key properties of (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 624.93 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 18601512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).