(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23NO3 — CID 10804259

IUPAC(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(cccc4[N+](=O)[O-])CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23NO3/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(17(11)13)19(21)22/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyUGJLDCXELXAGLS-PEEYHIECSA-N
MW301.39 g/mol
LogP3.81
Rot. Bonds1

About (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 10804259) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID10804259
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4c(cccc4[N+](=O)[O-])CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23NO3/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(17(11)13)19(21)22/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1
InChIKeyUGJLDCXELXAGLS-PEEYHIECSA-N
XLogP3.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772403
4-Aminoestra-1,3,5(10)-trien-17beta-ol
CID 13371421
(8R,9S,13S,14S,17S)-13-methyl-4-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772401
(8R,9S,13S,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 13772407
(8R,9S,13S,14S,17S)-3-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 259884
(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 10709439
(8R,9S,13S,14S,17S)-1-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14558964
(8R,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53325149
(8R,9S,13S,14S)-4-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 53321208
[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-(4-nitrophenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methanol
CID 127032037
(2E,3R,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2-[(3-nitrophenyl)methylidene]-1,3,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12-diol
CID 155525708
(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-[(4-nitrophenyl)methylidene]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 5472101

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 10804259) is (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4c(cccc4[N+](=O)[O-])CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is UGJLDCXELXAGLS-PEEYHIECSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18-10-9-13-12(14(18)7-8-16(18)20)6-5-11-3-2-4-15(17(11)13)19(21)22/h2-4,12-14,16,20H,5-10H2,1H3/t12-,13+,14+,16+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 301.39 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-1-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 10804259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).