[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate

C23H31NO5 — CID 57000246

IUPAC[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate
SMILESCC(=O)OCC(N=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C23H31NO5/c1-14(25)29-13-20(24-28)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,27)11-10-21(17,19)2/h7,12,17-18,20,27H,4-6,8-11,13H2,1-3H3/t17-,18-,20?,21-,22-,23+/m0/s1
InChIKeyKAZDDMZBTYOOMH-PFQBVERTSA-N
MW401.50 g/mol
LogP3.87
Rot. Bonds4

About [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate

[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate (PubChem CID 57000246) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate
PubChem CID57000246
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate
SMILESCC(=O)OCC(N=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C23H31NO5/c1-14(25)29-13-20(24-28)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,27)11-10-21(17,19)2/h7,12,17-18,20,27H,4-6,8-11,13H2,1-3H3/t17-,18-,20?,21-,22-,23+/m0/s1
InChIKeyKAZDDMZBTYOOMH-PFQBVERTSA-N
XLogP3.87
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate with MolForge

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Related Compounds

[(2S)-2-[(9R,10S,13R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 166764359
[2-(9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3786327
1-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl hydrogen carbonate
CID 70519233
[2-[(8S,9R,10S,13S,14S,16S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 15126724
[2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 154155900
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155667354
2-[(8S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanal
CID 57140876
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
2-[(8S,9S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethynyl acetate
CID 57109943
(2S)-2-[(8S,9R,10S,13S,14S,17R)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 90658865
[(8S,9R,10S,13S,14S)-10,13-dimethyl-3,17-dioxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-9-yl] acetate
CID 54003853

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate (CID 57000246) is [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate is CC(=O)OCC(N=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate?
The InChIKey is KAZDDMZBTYOOMH-PFQBVERTSA-N. The full InChI is InChI=1S/C23H31NO5/c1-14(25)29-13-20(24-28)19-7-6-17-18-5-4-15-12-16(26)8-9-22(15,3)23(18,27)11-10-21(17,19)2/h7,12,17-18,20,27H,4-6,8-11,13H2,1-3H3/t17-,18-,20?,21-,22-,23+/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate?
[2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate has a molecular weight of 401.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-nitrosoethyl] acetate is sourced from PubChem (CID 57000246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).