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

C27H41N3O4 — CID 25424787

IUPAC2-[(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
SMILESC[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIInChI=1S/C27H41N3O4/c1-26-12-10-18(30-34-16-24(32)29-22-5-3-4-14-28-25(22)33)15-17(26)6-7-19-20-8-9-23(31)27(20,2)13-11-21(19)26/h15,19-23,31H,3-14,16H2,1-2H3,(H,28,33)(H,29,32)/b30-18+/t19-,20+,21-,22-,23-,26+,27+/m1/s1
InChIKeyCXHGWWJVUPMWKJ-HZKRJASLSA-N
MW471.64 g/mol
LogP3.47
Rot. Bonds4

About 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

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 (PubChem CID 25424787) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID25424787
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Name2-[(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
SMILESC[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O
InChIInChI=1S/C27H41N3O4/c1-26-12-10-18(30-34-16-24(32)29-22-5-3-4-14-28-25(22)33)15-17(26)6-7-19-20-8-9-23(31)27(20,2)13-11-21(19)26/h15,19-23,31H,3-14,16H2,1-2H3,(H,28,33)(H,29,32)/b30-18+/t19-,20+,21-,22-,23-,26+,27+/m1/s1
InChIKeyCXHGWWJVUPMWKJ-HZKRJASLSA-N
XLogP3.47
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
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'}

Analyze 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 with MolForge

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Related Compounds

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)-[(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,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
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]oxyacetic acid
CID 124899203
(2S,3R)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylpentanoic acid
CID 25427043
(2S)-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 124905645
(2R)-2-[[2-[(E)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-methylbutanoic acid
CID 162968709
3-hydroxy-2-[[2-[[(10R,13S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 171141022
(2S,3S)-3-hydroxy-2-[[2-[[(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]butanoic acid
CID 124905707
(2,5-dioxopyrrolidin-1-yl) 2-[(E)-[(8S,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 124868042
(2S)-2-[[2-[(Z)-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-4-methylpentanoic acid
CID 40872371
2-[[(8S,9R,10R,13S,14R,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-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 124866898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@@]43C)[C@@H]1CC[C@H]2O.
What is the InChIKey of 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?
The InChIKey is CXHGWWJVUPMWKJ-HZKRJASLSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-26-12-10-18(30-34-16-24(32)29-22-5-3-4-14-28-25(22)33)15-17(26)6-7-19-20-8-9-23(31)27(20,2)13-11-21(19)26/h15,19-23,31H,3-14,16H2,1-2H3,(H,28,33)(H,29,32)/b30-18+/t19-,20+,21-,22-,23-,26+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 471.64 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,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 is sourced from PubChem (CID 25424787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).