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

C20H33NO4 — CID 145316196

IUPAC(10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
SMILESCOC1CCC2CCC3C4CCC([N+](=O)[O-])C4(C)CC(O)C3[C@@]2(C)C1
InChIInChI=1S/C20H33NO4/c1-19-10-13(25-3)6-4-12(19)5-7-14-15-8-9-17(21(23)24)20(15,2)11-16(22)18(14)19/h12-18,22H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1
InChIKeyXYFXXFXJCCULNS-KEQVZBPBSA-N
MW351.49 g/mol
LogP3.66
Rot. Bonds2

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

(10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol (PubChem CID 145316196) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
PubChem CID145316196
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
SMILESCOC1CCC2CCC3C4CCC([N+](=O)[O-])C4(C)CC(O)C3[C@@]2(C)C1
InChIInChI=1S/C20H33NO4/c1-19-10-13(25-3)6-4-12(19)5-7-14-15-8-9-17(21(23)24)20(15,2)11-16(22)18(14)19/h12-18,22H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1
InChIKeyXYFXXFXJCCULNS-KEQVZBPBSA-N
XLogP3.66
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
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 (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol with MolForge

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Related Compounds

(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 141216400
acetylene;2-ethoxy-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 144778571
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 144778636
(5R,8R,9R,10S,11R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 125028051
(5R,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 21879
methyl (4S)-4-[(3R,5R,8S,9R,10S,11S,13R,14R,17S)-3-acetyloxy-11-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]pentanoate
CID 125030299
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
(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
(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
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 57083830
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941

Frequently Asked Questions

What is the IUPAC name of (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol?
The IUPAC name of (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol (CID 145316196) is (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol is COC1CCC2CCC3C4CCC([N+](=O)[O-])C4(C)CC(O)C3[C@@]2(C)C1.
What is the InChIKey of (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol?
The InChIKey is XYFXXFXJCCULNS-KEQVZBPBSA-N. The full InChI is InChI=1S/C20H33NO4/c1-19-10-13(25-3)6-4-12(19)5-7-14-15-8-9-17(21(23)24)20(15,2)11-16(22)18(14)19/h12-18,22H,4-11H2,1-3H3/t12?,13?,14?,15?,16?,17?,18?,19-,20?/m0/s1.
What are the key properties of (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol?
(10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 351.49 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-2-methoxy-10,13-dimethyl-17-nitro-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 145316196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).