(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23NO3 — CID 10709439

IUPAC(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc([N+](=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23NO3/c1-18-9-8-14-13-5-3-12(19(21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyREKOAKCAFGKCFI-ZBRFXRBCSA-N
MW301.39 g/mol
LogP3.81
Rot. Bonds1

About (8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 10709439) 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-3-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-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID10709439
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3c4ccc([N+](=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H23NO3/c1-18-9-8-14-13-5-3-12(19(21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyREKOAKCAFGKCFI-ZBRFXRBCSA-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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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-3-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-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 10709439) is (8R,9S,13S,14S,17S)-13-methyl-3-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-3-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-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3c4ccc([N+](=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is REKOAKCAFGKCFI-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18-9-8-14-13-5-3-12(19(21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13S,14S,17S)-13-methyl-3-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-3-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 10709439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).