2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide

C29H41N3O4 — CID 25424923

IUPAC2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide
SMILESC#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H41N3O4/c1-4-29(35)15-12-23-21-9-8-19-17-20(10-13-27(19,2)22(21)11-14-28(23,29)3)32-36-18-25(33)31-24-7-5-6-16-30-26(24)34/h1,17,21-24,35H,5-16,18H2,2-3H3,(H,30,34)(H,31,33)/b32-20+/t21-,22-,23+,24+,27-,28-,29+/m0/s1
InChIKeySIRRXTGEADRPMY-SIODPZETSA-N
MW495.66 g/mol
LogP3.47
Rot. Bonds4

About 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide

2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide (PubChem CID 25424923) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide
PubChem CID25424923
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Name2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide
SMILESC#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H41N3O4/c1-4-29(35)15-12-23-21-9-8-19-17-20(10-13-27(19,2)22(21)11-14-28(23,29)3)32-36-18-25(33)31-24-7-5-6-16-30-26(24)34/h1,17,21-24,35H,5-16,18H2,2-3H3,(H,30,34)(H,31,33)/b32-20+/t21-,22-,23+,24+,27-,28-,29+/m0/s1
InChIKeySIRRXTGEADRPMY-SIODPZETSA-N
XLogP3.47
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide with MolForge

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Related Compounds

2-[(E)-[(8R,9S,10R,13S,14S,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-[(3R)-2-oxoazepan-3-yl]acetamide
CID 99569049
2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-acetyl-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-[(3S)-2-oxoazepan-3-yl]acetamide
CID 124901682
2-[(E)-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 25424787
(2R)-2-[[2-[(E)-[(8R,9S,10R,13S,14S,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]oxyacetyl]amino]-3-methylbutanoic acid
CID 94849207
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9S,10R,13S,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]oxyacetate
CID 172961590
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8R,9R,10R,13S,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]oxyacetate
CID 172961589
2-[[2-[[(10R,13S,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]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 171141023
(2R)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 40824880
(2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,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]oxyacetyl]amino]butanedioic acid
CID 124899347
(2S)-2-[[2-[(Z)-[(8R,9S,10R,13S,14S,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]oxyacetyl]amino]-3-hydroxypropanoic acid
CID 40824878
4-[[[2-[(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]oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 4616041
2-[[2-[(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]oxyacetyl]amino]-3-hydroxybutanoic acid
CID 4670963

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide (CID 25424923) is 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide is C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide?
The InChIKey is SIRRXTGEADRPMY-SIODPZETSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-4-29(35)15-12-23-21-9-8-19-17-20(10-13-27(19,2)22(21)11-14-28(23,29)3)32-36-18-25(33)31-24-7-5-6-16-30-26(24)34/h1,17,21-24,35H,5-16,18H2,2-3H3,(H,30,34)(H,31,33)/b32-20+/t21-,22-,23+,24+,27-,28-,29+/m0/s1.
What are the key properties of 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide?
2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide has a molecular weight of 495.66 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(8S,9S,10R,13S,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-[(3R)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 25424923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).