[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate

C27H35NO7S-2 — CID 86293617

About [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate

[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate (PubChem CID 86293617) has the molecular formula C27H35NO7S-2 and a molecular weight of 517.64 g/mol. Its IUPAC name is [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate.

Molecular Properties

• Compound Name: [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
• PubChem CID: 86293617
• Molecular Formula: C27H35NO7S-2
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.21
• IUPAC Name: [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
• SMILES: CCOC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/C27H35NO3.H2O4S/c1-4-30-25(29)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26;1-5(2,3)4/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3;(H2,1,2,3,4)/p-2/t20?,21?,23?,24?,26-,27+;/m0./s1
• InChIKey: OMKSLUJLMGHRNW-IAWIITSTSA-L
• XLogP: 5.24
• TPSA: 128.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate?

The IUPAC name of [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate (CID 86293617) is [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate.

What is the SMILES notation for [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate?

The canonical SMILES for [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate is CCOC(=O)OC1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(c4cccnc4)=CCC32)C1.O=S(=O)([O-])[O-].

What is the InChIKey of [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate?

The InChIKey is OMKSLUJLMGHRNW-IAWIITSTSA-L. The full InChI is InChI=1S/C27H35NO3.H2O4S/c1-4-30-25(29)31-20-11-13-26(2)19(16-20)7-8-21-23-10-9-22(18-6-5-15-28-17-18)27(23,3)14-12-24(21)26;1-5(2,3)4/h5-7,9,15,17,20-21,23-24H,4,8,10-14,16H2,1-3H3;(H2,1,2,3,4)/p-2/t20?,21?,23?,24?,26-,27+;/m0./s1.

What are the key properties of [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate?

[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate has a molecular weight of 517.64 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate is sourced from PubChem (CID 86293617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).