2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

C26H38N4O3 — CID 139031555

IUPAC2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyJCZWRYDTPWMMKC-IXKNJLPQSA-N
MW454.62 g/mol
LogP3.76
Rot. Bonds6

About 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide

2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 139031555) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
PubChem CID139031555
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1
InChIKeyJCZWRYDTPWMMKC-IXKNJLPQSA-N
XLogP3.76
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.76
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-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide with MolForge

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Related Compounds

methyl 2-[[2-[(E)-[(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]-3-(1H-imidazol-5-yl)propanoate
CID 135638945
2-[(Z)-[(17R)-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-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 44657986
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
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
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]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 171141076
(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-[[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 3659891
(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
2-hydroxy-4-[[2-[(Z)-[(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]-3,3-dimethylbutanoic acid
CID 42648563
2-[(Z)-[(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]oxy-N-(pyridin-2-ylmethyl)acetamide
CID 42648561
2-[(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-(pyridin-2-ylmethyl)acetamide
CID 74808497

Frequently Asked Questions

What is the IUPAC name of 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 139031555) is 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is JCZWRYDTPWMMKC-IXKNJLPQSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/t20-,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 454.62 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9S,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]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 139031555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).