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

C33H50O4S — CID 134452009

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

(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134452009) has the molecular formula C33H50O4S and a molecular weight of 542.83 g/mol. Its IUPAC name is (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 134452009
• Molecular Formula: C33H50O4S
• Molecular Weight: 542.83 g/mol
• Exact Mass: 542.34
• IUPAC Name: (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC(C[C@@H](C)O)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1
• InChI: InChI=1S/C33H50O4S/c1-5-33(35)18-16-27-24(21-33)11-12-29-28(27)15-17-32(4)30(13-14-31(29)32)22(2)19-26(20-23(3)34)38(36,37)25-9-7-6-8-10-25/h6-11,22-23,26-31,34-35H,5,12-21H2,1-4H3/t22-,23-,26?,27+,28-,29-,30-,31+,32-,33+/m1/s1
• InChIKey: PEOSSWNSKKUEHX-XSQDCDQJSA-N
• XLogP: 6.96
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.83
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134452009) is (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC(C[C@@H](C)O)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.

What is the InChIKey of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is PEOSSWNSKKUEHX-XSQDCDQJSA-N. The full InChI is InChI=1S/C33H50O4S/c1-5-33(35)18-16-27-24(21-33)11-12-29-28(27)15-17-32(4)30(13-14-31(29)32)22(2)19-26(20-23(3)34)38(36,37)25-9-7-6-8-10-25/h6-11,22-23,26-31,34-35H,5,12-21H2,1-4H3/t22-,23-,26?,27+,28-,29-,30-,31+,32-,33+/m1/s1.

What are the key properties of (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 542.83 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134452009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).