(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H31NO4 — CID 90347089

IUPAC(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C19H31NO4/c1-18-8-7-16-14(15(18)4-5-17(18)20(23)24)3-2-12-10-13(22)6-9-19(12,16)11-21/h12-17,21-22H,2-11H2,1H3/t12-,13+,14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyXCJRWKSIQZFTKA-DAFNKPLYSA-N
MW337.46 g/mol
LogP3.01
Rot. Bonds2

About (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 90347089) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID90347089
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2[N+](=O)[O-]
InChIInChI=1S/C19H31NO4/c1-18-8-7-16-14(15(18)4-5-17(18)20(23)24)3-2-12-10-13(22)6-9-19(12,16)11-21/h12-17,21-22H,2-11H2,1H3/t12-,13+,14-,15-,16-,17-,18-,19+/m0/s1
InChIKeyXCJRWKSIQZFTKA-DAFNKPLYSA-N
XLogP3.01
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
(3R,5S,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70615254
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine;hydrochloride
CID 67088426
(5R,6R,10R,14S,17R,19S)-6,14-dimethylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-17-ol
CID 90242976
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
[(3R)-17-cyano-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanolate;methane;rubidium(1+)
CID 145316205
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102179681
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 90347089) is (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43CO)[C@@H]1CC[C@@H]2[N+](=O)[O-].
What is the InChIKey of (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XCJRWKSIQZFTKA-DAFNKPLYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-18-8-7-16-14(15(18)4-5-17(18)20(23)24)3-2-12-10-13(22)6-9-19(12,16)11-21/h12-17,21-22H,2-11H2,1H3/t12-,13+,14-,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 337.46 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10R,13S,14S,17S)-10-(hydroxymethyl)-13-methyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 90347089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).