(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol

C25H28N2O6 — CID 140519817

IUPAC(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc2c(cc1O)/C(=N/Oc1cccc([N+](=O)[O-])c1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C25H28N2O6/c1-25-9-8-16-17-13-23(32-2)22(28)12-19(17)21(11-18(16)20(25)6-7-24(25)29)26-33-15-5-3-4-14(10-15)27(30)31/h3-5,10,12-13,16,18,20,24,28-29H,6-9,11H2,1-2H3/b26-21+/t16-,18-,20+,24+,25+/m1/s1
InChIKeyULXKHMZFDHFRQK-NKVJTEDQSA-N
MW452.51 g/mol
LogP4.77
Rot. Bonds4

About (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol

(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 140519817) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID140519817
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1cc2c(cc1O)/C(=N/Oc1cccc([N+](=O)[O-])c1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C25H28N2O6/c1-25-9-8-16-17-13-23(32-2)22(28)12-19(17)21(11-18(16)20(25)6-7-24(25)29)26-33-15-5-3-4-14(10-15)27(30)31/h3-5,10,12-13,16,18,20,24,28-29H,6-9,11H2,1-2H3/b26-21+/t16-,18-,20+,24+,25+/m1/s1
InChIKeyULXKHMZFDHFRQK-NKVJTEDQSA-N
XLogP4.77
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87849132
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 11294263
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-(2-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759214
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
(6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
CID 59013604
4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile
CID 11453640
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethylsulfanyl)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759236
(8R,9S,13S,14S,17S)-6-(2,1,3-benzoxadiazol-5-ylmethoxyimino)-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87728659
2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
CID 21252142
1-[(Z)-[(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxypropan-2-one
CID 91375728
(8R,9S,13S,14S)-6-[(2,4-dinitrophenyl)hydrazinylidene]-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
CID 87849868
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750

Frequently Asked Questions

What is the IUPAC name of (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol (CID 140519817) is (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol is COc1cc2c(cc1O)/C(=N/Oc1cccc([N+](=O)[O-])c1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ULXKHMZFDHFRQK-NKVJTEDQSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-25-9-8-16-17-13-23(32-2)22(28)12-19(17)21(11-18(16)20(25)6-7-24(25)29)26-33-15-5-3-4-14(10-15)27(30)31/h3-5,10,12-13,16,18,20,24,28-29H,6-9,11H2,1-2H3/b26-21+/t16-,18-,20+,24+,25+/m1/s1.
What are the key properties of (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol?
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 452.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 140519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).