(8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol

C35H54N2O3S — CID 67639903

About (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol

(8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol (PubChem CID 67639903) has the molecular formula C35H54N2O3S and a molecular weight of 582.90 g/mol. Its IUPAC name is (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
• PubChem CID: 67639903
• Molecular Formula: C35H54N2O3S
• Molecular Weight: 582.90 g/mol
• Exact Mass: 582.39
• IUPAC Name: (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
• SMILES: C[C@]12CCC(OCCN3CCCC3)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCN3CCCC3)(c3ccsc3)CC[C@@]12O
• InChI: InChI=1S/C35H54N2O3S/c1-32-12-9-29(39-22-20-36-16-3-4-17-36)25-27(32)7-8-31-30(32)10-13-33(2)34(31,38)14-15-35(33,28-11-24-41-26-28)40-23-21-37-18-5-6-19-37/h7,11,24,26,29-31,38H,3-6,8-10,12-23,25H2,1-2H3/t29?,30-,31-,32+,33+,34-,35?/m1/s1
• InChIKey: ZYSGMUGWBHIXLC-XLCQNACZSA-N
• XLogP: 6.61
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.90
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The IUPAC name of (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol (CID 67639903) is (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol.

What is the SMILES notation for (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The canonical SMILES for (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol is C[C@]12CCC(OCCN3CCCC3)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(OCCN3CCCC3)(c3ccsc3)CC[C@@]12O.

What is the InChIKey of (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

The InChIKey is ZYSGMUGWBHIXLC-XLCQNACZSA-N. The full InChI is InChI=1S/C35H54N2O3S/c1-32-12-9-29(39-22-20-36-16-3-4-17-36)25-27(32)7-8-31-30(32)10-13-33(2)34(31,38)14-15-35(33,28-11-24-41-26-28)40-23-21-37-18-5-6-19-37/h7,11,24,26,29-31,38H,3-6,8-10,12-23,25H2,1-2H3/t29?,30-,31-,32+,33+,34-,35?/m1/s1.

What are the key properties of (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol?

(8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol has a molecular weight of 582.90 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 67639903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).