(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

C27H30F3NO4S — CID 152759236

IUPAC(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
SMILESCOc1cc2c(cc1O)C(=NOCc1ccc(SC(F)(F)F)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C27H30F3NO4S/c1-26-10-9-17-18-13-24(34-2)23(32)12-20(18)22(11-19(17)21(26)7-8-25(26)33)31-35-14-15-3-5-16(6-4-15)36-27(28,29)30/h3-6,12-13,17,19,21,25,32-33H,7-11,14H2,1-2H3/t17-,19-,21+,25?,26+/m1/s1
InChIKeyQLSLDSSBZAGCDQ-AGIISBBLSA-N
MW521.60 g/mol
LogP6.61
Rot. Bonds5

About (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

(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 (PubChem CID 152759236) has the molecular formula C27H30F3NO4S and a molecular weight of 521.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID152759236
Molecular FormulaC27H30F3NO4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name(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
SMILESCOc1cc2c(cc1O)C(=NOCc1ccc(SC(F)(F)F)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C27H30F3NO4S/c1-26-10-9-17-18-13-24(34-2)23(32)12-20(18)22(11-19(17)21(26)7-8-25(26)33)31-35-14-15-3-5-16(6-4-15)36-27(28,29)30/h3-6,12-13,17,19,21,25,32-33H,7-11,14H2,1-2H3/t17-,19-,21+,25?,26+/m1/s1
InChIKeyQLSLDSSBZAGCDQ-AGIISBBLSA-N
XLogP6.61
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethoxy)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759235
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,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
(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
2-[[[(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 87849872
(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
CID 11476806
(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
(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
(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
(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
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;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 172985369
(6Z,8S,9S,13R,14R,17S)-2-ethoxy-6-hydroxyimino-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 93475837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1O)C(=NOCc1ccc(SC(F)(F)F)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QLSLDSSBZAGCDQ-AGIISBBLSA-N. The full InChI is InChI=1S/C27H30F3NO4S/c1-26-10-9-17-18-13-24(34-2)23(32)12-20(18)22(11-19(17)21(26)7-8-25(26)33)31-35-14-15-3-5-16(6-4-15)36-27(28,29)30/h3-6,12-13,17,19,21,25,32-33H,7-11,14H2,1-2H3/t17-,19-,21+,25?,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 521.60 g/mol, XLogP of 6.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 152759236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).