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

C28H39N3O3 — CID 163079912

IUPAC2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
SMILESC[C@]12CCC(=NOCC(=O)NCc3cccnc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C28H39N3O3/c1-26-11-8-21(31-34-18-25(32)30-17-19-5-4-14-29-16-19)15-20(26)6-7-22-23(26)9-12-27(2)24(22)10-13-28(27,3)33/h4-5,14-16,22-24,33H,6-13,17-18H2,1-3H3,(H,30,32)/t22-,23-,24-,26-,27+,28-/m0/s1
InChIKeyZJCXWOWYLYXMPD-MAIJNCHMSA-N
MW465.64 g/mol
LogP4.78
Rot. Bonds5

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

2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 163079912) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
PubChem CID163079912
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide
SMILESC[C@]12CCC(=NOCC(=O)NCc3cccnc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C28H39N3O3/c1-26-11-8-21(31-34-18-25(32)30-17-19-5-4-14-29-16-19)15-20(26)6-7-22-23(26)9-12-27(2)24(22)10-13-28(27,3)33/h4-5,14-16,22-24,33H,6-13,17-18H2,1-3H3,(H,30,32)/t22-,23-,24-,26-,27+,28-/m0/s1
InChIKeyZJCXWOWYLYXMPD-MAIJNCHMSA-N
XLogP4.78
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Related Compounds

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-(pyridin-3-ylmethyl)acetamide
CID 163358675
2-[[(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-(pyridin-3-ylmethyl)acetamide
CID 124905671
2-[[(8S,9S,10R,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-(pyridin-3-ylmethyl)acetamide
CID 163064573
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
N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
CID 71964024
2-[[(8S,9S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11890417
2-[[(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]oxy-N-(2-phenylethyl)acetamide
CID 124905627
(2R)-3-hydroxy-2-[[2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoic acid
CID 94849237
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]oxy-N-(furan-2-ylmethyl)acetamide
CID 171146666
(2S)-2-[[2-[[(8R,9S,10R,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 124905584
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]oxy-N-[(2R)-2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]acetamide
CID 94844628
methyl 2-[[2-[(17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene)amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 4837604

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide (CID 163079912) is 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide is C[C@]12CCC(=NOCC(=O)NCc3cccnc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ZJCXWOWYLYXMPD-MAIJNCHMSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-26-11-8-21(31-34-18-25(32)30-17-19-5-4-14-29-16-19)15-20(26)6-7-22-23(26)9-12-27(2)24(22)10-13-28(27,3)33/h4-5,14-16,22-24,33H,6-13,17-18H2,1-3H3,(H,30,32)/t22-,23-,24-,26-,27+,28-/m0/s1.
What are the key properties of 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide?
2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 465.64 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 163079912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).