13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

C18H22N2O7 — CID 53462346

IUPAC13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESCC12CCC3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CCC3C1CC(O)C2O
InChIInChI=1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3
InChIKeyLBVHZIPPKRHSGT-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.40
Rot. Bonds2

About 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol

13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 53462346) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID53462346
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESCC12CCC3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CCC3C1CC(O)C2O
InChIInChI=1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3
InChIKeyLBVHZIPPKRHSGT-UHFFFAOYSA-N
XLogP2.40
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 95560675
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 56682390
(8S,9S,13R,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92980554
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8R,9R,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11876960
[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
CID 146220178

Frequently Asked Questions

What is the IUPAC name of 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 53462346) is 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is CC12CCC3c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4CCC3C1CC(O)C2O.
What is the InChIKey of 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is LBVHZIPPKRHSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3.
What are the key properties of 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol?
13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 378.38 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 53462346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).