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

C29H45NO7 — CID 130306042

IUPACN-(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
SMILESCOC(CN(C(=O)C1CC1)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)OC
InChIInChI=1S/C29H45NO7/c1-16(30(15-25(36-4)37-5)26(34)17-6-7-17)18-9-11-29(35)20-12-22(31)21-13-23(32)24(33)14-27(21,2)19(20)8-10-28(18,29)3/h12,16-19,21,23-25,32-33,35H,6-11,13-15H2,1-5H3/t16?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1
InChIKeyVHKABRPCOSPIGC-DWVAUCCNSA-N
MW519.68 g/mol
LogP2.44
Rot. Bonds7

About 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

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 (PubChem CID 130306042) has the molecular formula C29H45NO7 and a molecular weight of 519.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID130306042
Molecular FormulaC29H45NO7
Molecular Weight519.68 g/mol
Exact Mass519.32
IUPAC NameN-(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
SMILESCOC(CN(C(=O)C1CC1)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)OC
InChIInChI=1S/C29H45NO7/c1-16(30(15-25(36-4)37-5)26(34)17-6-7-17)18-9-11-29(35)20-12-22(31)21-13-23(32)24(33)14-27(21,2)19(20)8-10-28(18,29)3/h12,16-19,21,23-25,32-33,35H,6-11,13-15H2,1-5H3/t16?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1
InChIKeyVHKABRPCOSPIGC-DWVAUCCNSA-N
XLogP2.44
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(CN(C(=O)C1CC1)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)OC.
What is the InChIKey of 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?
The InChIKey is VHKABRPCOSPIGC-DWVAUCCNSA-N. The full InChI is InChI=1S/C29H45NO7/c1-16(30(15-25(36-4)37-5)26(34)17-6-7-17)18-9-11-29(35)20-12-22(31)21-13-23(32)24(33)14-27(21,2)19(20)8-10-28(18,29)3/h12,16-19,21,23-25,32-33,35H,6-11,13-15H2,1-5H3/t16?,18?,19?,21-,23+,24-,27+,28+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 519.68 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130306042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).