(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate

C45H51NO7 — CID 160596079

IUPAC(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C=C[C@H]2O.COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C=CC12
InChIInChI=1S/C26H27NO5.C19H24O2/c1-26-14-13-21-20-10-8-19(31-2)15-17(20)5-9-22(21)23(26)11-12-24(26)32-25(28)16-3-6-18(7-4-16)27(29)30;1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h3-4,6-8,10-12,15,21-24H,5,9,13-14H2,1-2H3;4,6-8,11,15-18,20H,3,5,9-10H2,1-2H3/t21?,22?,23?,24?,26-;15?,16?,17?,18-,19+/m01/s1
InChIKeyRDQNHEKBFOUMEV-CWIUUUKXSA-N
MW717.90 g/mol
LogP9.15
Rot. Bonds5

About (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate

(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate (PubChem CID 160596079) has the molecular formula C45H51NO7 and a molecular weight of 717.90 g/mol. Its IUPAC name is (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
PubChem CID160596079
Molecular FormulaC45H51NO7
Molecular Weight717.90 g/mol
Exact Mass717.37
IUPAC Name(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate
SMILESCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C=C[C@H]2O.COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C=CC12
InChIInChI=1S/C26H27NO5.C19H24O2/c1-26-14-13-21-20-10-8-19(31-2)15-17(20)5-9-22(21)23(26)11-12-24(26)32-25(28)16-3-6-18(7-4-16)27(29)30;1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h3-4,6-8,10-12,15,21-24H,5,9,13-14H2,1-2H3;4,6-8,11,15-18,20H,3,5,9-10H2,1-2H3/t21?,22?,23?,24?,26-;15?,16?,17?,18-,19+/m01/s1
InChIKeyRDQNHEKBFOUMEV-CWIUUUKXSA-N
XLogP9.15
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22796837
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 78091745
ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 166485088
(13S)-17-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 126547934
(1R,3R,4aS,4bR,10bS,12aR)-3-fluoro-8-methoxy-12a-methyl-N-(4-nitrophenyl)-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysen-1-amine
CID 102469185
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(3R)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 70991557
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(1R,2R,3R,5R,6R,7S,10S)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),12,14-trien-6-ol
CID 14339044
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The IUPAC name of (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate (CID 160596079) is (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate.
What is the SMILES notation for (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The canonical SMILES for (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate is COc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C=C[C@H]2O.COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(=O)c3ccc([N+](=O)[O-])cc3)C=CC12.
What is the InChIKey of (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
The InChIKey is RDQNHEKBFOUMEV-CWIUUUKXSA-N. The full InChI is InChI=1S/C26H27NO5.C19H24O2/c1-26-14-13-21-20-10-8-19(31-2)15-17(20)5-9-22(21)23(26)11-12-24(26)32-25(28)16-3-6-18(7-4-16)27(29)30;1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h3-4,6-8,10-12,15,21-24H,5,9,13-14H2,1-2H3;4,6-8,11,15-18,20H,3,5,9-10H2,1-2H3/t21?,22?,23?,24?,26-;15?,16?,17?,18-,19+/m01/s1.
What are the key properties of (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate?
(13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate has a molecular weight of 717.90 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol;[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrobenzoate is sourced from PubChem (CID 160596079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).