(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C27H33NO5 — CID 90813022

IUPAC(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1ccc(CONC2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3cc(OC)c(O)cc32)cc1
InChIInChI=1S/C27H33NO5/c1-27-11-10-18-19-14-25(32-3)24(29)13-21(19)23(12-20(18)22(27)8-9-26(27)30)28-33-15-16-4-6-17(31-2)7-5-16/h4-7,12-14,18,20,22,26,28-30H,8-11,15H2,1-3H3/t18-,20-,22+,26+,27+/m1/s1
InChIKeyHFZUVZKAKPUMMF-NHIMCBKFSA-N
MW451.56 g/mol
LogP4.76
Rot. Bonds6

About (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 90813022) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID90813022
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCOc1ccc(CONC2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3cc(OC)c(O)cc32)cc1
InChIInChI=1S/C27H33NO5/c1-27-11-10-18-19-14-25(32-3)24(29)13-21(19)23(12-20(18)22(27)8-9-26(27)30)28-33-15-16-4-6-17(31-2)7-5-16/h4-7,12-14,18,20,22,26,28-30H,8-11,15H2,1-3H3/t18-,20-,22+,26+,27+/m1/s1
InChIKeyHFZUVZKAKPUMMF-NHIMCBKFSA-N
XLogP4.76
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17R)-2-methoxy-13-methyl-6-[(4-methylphenyl)methoxyamino]-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91023002
(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(pyridin-2-yloxyamino)-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91383695
(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
(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
(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)-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
(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
(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-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 140519817

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 90813022) is (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is COc1ccc(CONC2=C[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3cc(OC)c(O)cc32)cc1.
What is the InChIKey of (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HFZUVZKAKPUMMF-NHIMCBKFSA-N. The full InChI is InChI=1S/C27H33NO5/c1-27-11-10-18-19-14-25(32-3)24(29)13-21(19)23(12-20(18)22(27)8-9-26(27)30)28-33-15-16-4-6-17(31-2)7-5-16/h4-7,12-14,18,20,22,26,28-30H,8-11,15H2,1-3H3/t18-,20-,22+,26+,27+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 451.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-2-methoxy-6-[(4-methoxyphenyl)methoxyamino]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 90813022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).