[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite

C30H43NO2 — CID 166904899

IUPAC[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite
SMILESC[C@H](CCCc1ccccc1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](ON=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H43NO2/c1-21(8-7-11-22-9-5-4-6-10-22)26-14-15-27-25-13-12-23-20-24(33-31-32)16-18-29(23,2)28(25)17-19-30(26,27)3/h4-6,9-10,12,21,24-28H,7-8,11,13-20H2,1-3H3/t21-,24+,25+,26?,27+,28+,29+,30-/m1/s1
InChIKeyNMPVTUTVWFHDJZ-ZOILWZHKSA-N
MW449.68 g/mol
LogP8.29
Rot. Bonds7

About [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite

[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite (PubChem CID 166904899) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite
PubChem CID166904899
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC Name[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite
SMILESC[C@H](CCCc1ccccc1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](ON=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H43NO2/c1-21(8-7-11-22-9-5-4-6-10-22)26-14-15-27-25-13-12-23-20-24(33-31-32)16-18-29(23,2)28(25)17-19-30(26,27)3/h4-6,9-10,12,21,24-28H,7-8,11,13-20H2,1-3H3/t21-,24+,25+,26?,27+,28+,29+,30-/m1/s1
InChIKeyNMPVTUTVWFHDJZ-ZOILWZHKSA-N
XLogP8.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite with MolForge

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Related Compounds

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite
CID 13152998
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
CID 4190064
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(3-phenylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134943583
benzyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 99570459
benzyl [(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 11885718
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzenesulfonate
CID 11533804
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromo-3-phenylpropanoate
CID 124904581
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
CID 11398283
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite?
The IUPAC name of [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite (CID 166904899) is [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite.
What is the SMILES notation for [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite?
The canonical SMILES for [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite is C[C@H](CCCc1ccccc1)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](ON=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite?
The InChIKey is NMPVTUTVWFHDJZ-ZOILWZHKSA-N. The full InChI is InChI=1S/C30H43NO2/c1-21(8-7-11-22-9-5-4-6-10-22)26-14-15-27-25-13-12-23-20-24(33-31-32)16-18-29(23,2)28(25)17-19-30(26,27)3/h4-6,9-10,12,21,24-28H,7-8,11,13-20H2,1-3H3/t21-,24+,25+,26?,27+,28+,29+,30-/m1/s1.
What are the key properties of [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite?
[(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite has a molecular weight of 449.68 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-5-phenylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrite is sourced from PubChem (CID 166904899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).