N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide

C29H46N2O7 — CID 130304008

IUPACN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide
SMILESCOCCN(C(=O)N1CCOCC1)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H46N2O7/c1-18(31(11-12-37-4)26(35)30-9-13-38-14-10-30)19-6-8-29(36)21-15-23(32)22-16-24(33)25(34)17-27(22,2)20(21)5-7-28(19,29)3/h15,18-20,22,24-25,33-34,36H,5-14,16-17H2,1-4H3/t18?,19-,20?,22+,24-,25+,27-,28-,29-/m1/s1
InChIKeyHAUKVPKCGAGNML-AOWORGQZSA-N
MW534.69 g/mol
LogP1.98
Rot. Bonds5

About N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide

N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide (PubChem CID 130304008) has the molecular formula C29H46N2O7 and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide
PubChem CID130304008
Molecular FormulaC29H46N2O7
Molecular Weight534.69 g/mol
Exact Mass534.33
IUPAC NameN-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide
SMILESCOCCN(C(=O)N1CCOCC1)C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H46N2O7/c1-18(31(11-12-37-4)26(35)30-9-13-38-14-10-30)19-6-8-29(36)21-15-23(32)22-16-24(33)25(34)17-27(22,2)20(21)5-7-28(19,29)3/h15,18-20,22,24-25,33-34,36H,5-14,16-17H2,1-4H3/t18?,19-,20?,22+,24-,25+,27-,28-,29-/m1/s1
InChIKeyHAUKVPKCGAGNML-AOWORGQZSA-N
XLogP1.98
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-N-[1-[(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]morpholine-4-carboxamide
CID 138511449
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
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[1-[2-methoxyethyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one;(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-(5-methoxypentan-2-yl)-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 157136871
2,2-difluoroethyl-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]carbamic acid
CID 138503366
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
N-(2,2-dimethoxyethyl)-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]cyclopropanecarboxamide
CID 130306042
N-(oxolan-2-ylmethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]cyclopropanecarboxamide
CID 118530029
N-cyclopropyl-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]propanamide
CID 130306026
N-(2,2-difluoroethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]furan-2-carboxamide
CID 130304012
(13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[1-(oxolan-2-ylmethylamino)ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138510167
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 149253468
(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509862

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide (CID 130304008) is N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide is COCCN(C(=O)N1CCOCC1)C(C)[C@H]1CC[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,17S)-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]morpholine-4-carboxamide?
The InChIKey is HAUKVPKCGAGNML-AOWORGQZSA-N. The full InChI is InChI=1S/C29H46N2O7/c1-18(31(11-12-37-4)26(35)30-9-13-38-14-10-30)19-6-8-29(36)21-15-23(32)22-16-24(33)25(34)17-27(22,2)20(21)5-7-28(19,29)3/h15,18-20,22,24-25,33-34,36H,5-14,16-17H2,1-4H3/t18?,19-,20?,22+,24-,25+,27-,28-,29-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide?
N-(2-methoxyethyl)-N-[1-[(2S,3R,5R,10R,13R,14S,17S)-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]morpholine-4-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 1.98, 5 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,17S)-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]morpholine-4-carboxamide is sourced from PubChem (CID 130304008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).