N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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

C29H41NO6S — CID 130306040

IUPACN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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
SMILESCOCCN(C(=O)c1cccs1)C(C)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H41NO6S/c1-17(30(11-12-36-4)26(34)25-6-5-13-37-25)18-8-10-29(35)20-14-22(31)21-15-23(32)24(33)16-27(21,2)19(20)7-9-28(18,29)3/h5-6,13-14,17-19,21,23-24,32-33,35H,7-12,15-16H2,1-4H3/t17?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1
InChIKeyZGLCKYWLOQQDAE-MQZZHPRUSA-N
MW531.72 g/mol
LogP3.43
Rot. Bonds6

About N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 130306040) has the molecular formula C29H41NO6S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 NameN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 CID130306040
Molecular FormulaC29H41NO6S
Molecular Weight531.72 g/mol
Exact Mass531.27
IUPAC NameN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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
SMILESCOCCN(C(=O)c1cccs1)C(C)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H41NO6S/c1-17(30(11-12-36-4)26(34)25-6-5-13-37-25)18-8-10-29(35)20-14-22(31)21-15-23(32)24(33)16-27(21,2)19(20)7-9-28(18,29)3/h5-6,13-14,17-19,21,23-24,32-33,35H,7-12,15-16H2,1-4H3/t17?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1
InChIKeyZGLCKYWLOQQDAE-MQZZHPRUSA-N
XLogP3.43
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 130306040) is N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 COCCN(C(=O)c1cccs1)C(C)C1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 ZGLCKYWLOQQDAE-MQZZHPRUSA-N. The full InChI is InChI=1S/C29H41NO6S/c1-17(30(11-12-36-4)26(34)25-6-5-13-37-25)18-8-10-29(35)20-14-22(31)21-15-23(32)24(33)16-27(21,2)19(20)7-9-28(18,29)3/h5-6,13-14,17-19,21,23-24,32-33,35H,7-12,15-16H2,1-4H3/t17?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1.
What are the key properties of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 531.72 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-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 130306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).