2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide

C31H41N3O4 — CID 162886531

IUPAC2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/t24-,25-,26-,27+,29-,30-,31-/m1/s1
InChIKeyDOWDVINPHQCBPO-ZOTGPAALSA-N
MW519.69 g/mol
LogP4.24
Rot. Bonds6

About 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide

2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide (PubChem CID 162886531) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
PubChem CID162886531
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
SMILESC#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/t24-,25-,26-,27+,29-,30-,31-/m1/s1
InChIKeyDOWDVINPHQCBPO-ZOTGPAALSA-N
XLogP4.24
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide (CID 162886531) is 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide.
What is the SMILES notation for 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide is C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NC[C@H](O)c5ccc(C)nc5)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?
The InChIKey is DOWDVINPHQCBPO-ZOTGPAALSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-31(37)15-12-26-24-9-8-22-16-23(10-13-29(22,3)25(24)11-14-30(26,31)4)34-38-19-28(36)33-18-27(35)21-7-6-20(2)32-17-21/h1,6-7,16-17,24-27,35,37H,8-15,18-19H2,2-4H3,(H,33,36)/t24-,25-,26-,27+,29-,30-,31-/m1/s1.
What are the key properties of 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide?
2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide has a molecular weight of 519.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9R,10S,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 162886531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).