N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide

C30H43NO5S — CID 138511234

About N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide

N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide (PubChem CID 138511234) has the molecular formula C30H43NO5S and a molecular weight of 529.74 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide
• PubChem CID: 138511234
• Molecular Formula: C30H43NO5S
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.29
• IUPAC Name: N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide
• SMILES: COC(CN(C(=O)c1cccs1)C(C)C1CC[C@@]2(O)C3=CC(=O)C4CCCCC4(C)C3CCC12C)OC
• InChI: InChI=1S/C30H43NO5S/c1-19(31(18-26(35-4)36-5)27(33)25-10-8-16-37-25)20-12-15-30(34)23-17-24(32)22-9-6-7-13-28(22,2)21(23)11-14-29(20,30)3/h8,10,16-17,19-22,26,34H,6-7,9,11-15,18H2,1-5H3/t19?,20?,21?,22?,28?,29?,30-/m1/s1
• InChIKey: FMMPFBQLXXOGAZ-VPAKMFFJSA-N
• XLogP: 5.46
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide (CID 138511234) is N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide is COC(CN(C(=O)c1cccs1)C(C)C1CC[C@@]2(O)C3=CC(=O)C4CCCCC4(C)C3CCC12C)OC.

What is the InChIKey of N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide?

The InChIKey is FMMPFBQLXXOGAZ-VPAKMFFJSA-N. The full InChI is InChI=1S/C30H43NO5S/c1-19(31(18-26(35-4)36-5)27(33)25-10-8-16-37-25)20-12-15-30(34)23-17-24(32)22-9-6-7-13-28(22,2)21(23)11-14-29(20,30)3/h8,10,16-17,19-22,26,34H,6-7,9,11-15,18H2,1-5H3/t19?,20?,21?,22?,28?,29?,30-/m1/s1.

What are the key properties of N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide?

N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 529.74 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethoxyethyl)-N-[1-[(14S)-14-hydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 138511234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).