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

C30H45NO6 — CID 118530029

IUPACN-(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
SMILESCC([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)N(CC1CCCO1)C(=O)C1CC1
InChIInChI=1S/C30H45NO6/c1-17(31(27(35)18-6-7-18)16-19-5-4-12-37-19)20-9-11-30(36)22-13-24(32)23-14-25(33)26(34)15-28(23,2)21(22)8-10-29(20,30)3/h13,17-21,23,25-26,33-34,36H,4-12,14-16H2,1-3H3/t17?,19?,20-,21?,23+,25-,26+,28-,29-,30-/m1/s1
InChIKeyRRYOBRWYABAAFA-QKFKGCNNSA-N
MW515.69 g/mol
LogP3.00
Rot. Bonds5

About 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

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 (PubChem CID 118530029) has the molecular formula C30H45NO6 and a molecular weight of 515.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID118530029
Molecular FormulaC30H45NO6
Molecular Weight515.69 g/mol
Exact Mass515.32
IUPAC NameN-(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
SMILESCC([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)N(CC1CCCO1)C(=O)C1CC1
InChIInChI=1S/C30H45NO6/c1-17(31(27(35)18-6-7-18)16-19-5-4-12-37-19)20-9-11-30(36)22-13-24(32)23-14-25(33)26(34)15-28(23,2)21(22)8-10-29(20,30)3/h13,17-21,23,25-26,33-34,36H,4-12,14-16H2,1-3H3/t17?,19?,20-,21?,23+,25-,26+,28-,29-,30-/m1/s1
InChIKeyRRYOBRWYABAAFA-QKFKGCNNSA-N
XLogP3.00
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC([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)N(CC1CCCO1)C(=O)C1CC1.
What is the InChIKey of 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?
The InChIKey is RRYOBRWYABAAFA-QKFKGCNNSA-N. The full InChI is InChI=1S/C30H45NO6/c1-17(31(27(35)18-6-7-18)16-19-5-4-12-37-19)20-9-11-30(36)22-13-24(32)23-14-25(33)26(34)15-28(23,2)21(22)8-10-29(20,30)3/h13,17-21,23,25-26,33-34,36H,4-12,14-16H2,1-3H3/t17?,19?,20-,21?,23+,25-,26+,28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.69 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118530029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).