N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide

C30H50N2O7 — CID 118529955

IUPACN-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)N(CC(OC)OC)C(=O)C(C)C)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C30H50N2O7/c1-17(2)27(35)32(16-26(37-6)38-7)18(3)19-10-12-30(36)21-13-23(31-39-8)22-14-24(33)25(34)15-28(22,4)20(21)9-11-29(19,30)5/h13,17-20,22,24-26,33-34,36H,9-12,14-16H2,1-8H3/b31-23+/t18?,19-,20?,22+,24-,25+,28-,29-,30-/m1/s1
InChIKeyCADGKFJPLAFFQK-VDYLYXJXSA-N
MW550.74 g/mol
LogP3.12
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide

N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide (PubChem CID 118529955) has the molecular formula C30H50N2O7 and a molecular weight of 550.74 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
PubChem CID118529955
Molecular FormulaC30H50N2O7
Molecular Weight550.74 g/mol
Exact Mass550.36
IUPAC NameN-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
SMILESCO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)N(CC(OC)OC)C(=O)C(C)C)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12
InChIInChI=1S/C30H50N2O7/c1-17(2)27(35)32(16-26(37-6)38-7)18(3)19-10-12-30(36)21-13-23(31-39-8)22-14-24(33)25(34)15-28(22,4)20(21)9-11-29(19,30)5/h13,17-20,22,24-26,33-34,36H,9-12,14-16H2,1-8H3/b31-23+/t18?,19-,20?,22+,24-,25+,28-,29-,30-/m1/s1
InChIKeyCADGKFJPLAFFQK-VDYLYXJXSA-N
XLogP3.12
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide (CID 118529955) is N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide is CO/N=C1\C=C2C(CC[C@]3(C)[C@@H](C(C)N(CC(OC)OC)C(=O)C(C)C)CC[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@@H]12.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide?
The InChIKey is CADGKFJPLAFFQK-VDYLYXJXSA-N. The full InChI is InChI=1S/C30H50N2O7/c1-17(2)27(35)32(16-26(37-6)38-7)18(3)19-10-12-30(36)21-13-23(31-39-8)22-14-24(33)25(34)15-28(22,4)20(21)9-11-29(19,30)5/h13,17-20,22,24-26,33-34,36H,9-12,14-16H2,1-8H3/b31-23+/t18?,19-,20?,22+,24-,25+,28-,29-,30-/m1/s1.
What are the key properties of N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide?
N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide has a molecular weight of 550.74 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide is sourced from PubChem (CID 118529955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).