(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol

C27H31N3O6 — CID 91610748

IUPAC(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESCONC1=CC[C@H]2[C@@H]3C=C(NOCc4ccc([N+](=O)[O-])cc4)c4cc(O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C27H31N3O6/c1-27-11-10-18-19-14-25(34-2)24(31)13-21(19)23(12-20(18)22(27)8-9-26(27)29-35-3)28-36-15-16-4-6-17(7-5-16)30(32)33/h4-7,9,12-14,18,20,22,28-29,31H,8,10-11,15H2,1-3H3/t18-,20-,22+,27+/m1/s1
InChIKeyOYKYCFRRRLIBGQ-OWFMSYNYSA-N
MW493.56 g/mol
LogP4.94
Rot. Bonds8

About (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol

(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91610748) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
PubChem CID91610748
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESCONC1=CC[C@H]2[C@@H]3C=C(NOCc4ccc([N+](=O)[O-])cc4)c4cc(O)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C27H31N3O6/c1-27-11-10-18-19-14-25(34-2)24(31)13-21(19)23(12-20(18)22(27)8-9-26(27)29-35-3)28-36-15-16-4-6-17(7-5-16)30(32)33/h4-7,9,12-14,18,20,22,28-29,31H,8,10-11,15H2,1-3H3/t18-,20-,22+,27+/m1/s1
InChIKeyOYKYCFRRRLIBGQ-OWFMSYNYSA-N
XLogP4.94
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol (CID 91610748) is (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol is CONC1=CC[C@H]2[C@@H]3C=C(NOCc4ccc([N+](=O)[O-])cc4)c4cc(O)c(OC)cc4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OYKYCFRRRLIBGQ-OWFMSYNYSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-27-11-10-18-19-14-25(34-2)24(31)13-21(19)23(12-20(18)22(27)8-9-26(27)29-35-3)28-36-15-16-4-6-17(7-5-16)30(32)33/h4-7,9,12-14,18,20,22,28-29,31H,8,10-11,15H2,1-3H3/t18-,20-,22+,27+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol?
(8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 493.56 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-methoxy-17-(methoxyamino)-13-methyl-6-[(4-nitrophenyl)methoxyamino]-8,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91610748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).