[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate

C33H37NO5 — CID 156579185

IUPAC[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N(C)c3ccc(OC(=O)c4ccccc4)cc3O)C[C@@H]12
InChIInChI=1S/C33H37NO5/c1-33-16-15-25-24-13-10-22(38-3)17-21(24)9-12-26(25)27(33)19-29(31(33)36)34(2)28-14-11-23(18-30(28)35)39-32(37)20-7-5-4-6-8-20/h4-8,10-11,13-14,17-18,25-27,29,31,35-36H,9,12,15-16,19H2,1-3H3/t25-,26-,27+,29-,31+,33+/m1/s1
InChIKeyCSLZAYYLHAQIOP-ASCGNOJZSA-N
MW527.66 g/mol
LogP5.95
Rot. Bonds5

About [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate

[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate (PubChem CID 156579185) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate.

Molecular Properties

Compound Name[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate
PubChem CID156579185
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N(C)c3ccc(OC(=O)c4ccccc4)cc3O)C[C@@H]12
InChIInChI=1S/C33H37NO5/c1-33-16-15-25-24-13-10-22(38-3)17-21(24)9-12-26(25)27(33)19-29(31(33)36)34(2)28-14-11-23(18-30(28)35)39-32(37)20-7-5-4-6-8-20/h4-8,10-11,13-14,17-18,25-27,29,31,35-36H,9,12,15-16,19H2,1-3H3/t25-,26-,27+,29-,31+,33+/m1/s1
InChIKeyCSLZAYYLHAQIOP-ASCGNOJZSA-N
XLogP5.95
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate with MolForge

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Related Compounds

[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] 4-butoxybenzoate
CID 156579157
(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
[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 131868709
(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
[3-hydroxy-4-[[(17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)amino]methyl]phenyl] 4-butoxybenzoate
CID 77396005
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 656637
[(8S,9R,13S,14S,16S,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 163043177
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 78091745
[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 101456305
[(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 6710682
[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate?
The IUPAC name of [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate (CID 156579185) is [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate.
What is the SMILES notation for [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate?
The canonical SMILES for [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N(C)c3ccc(OC(=O)c4ccccc4)cc3O)C[C@@H]12.
What is the InChIKey of [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate?
The InChIKey is CSLZAYYLHAQIOP-ASCGNOJZSA-N. The full InChI is InChI=1S/C33H37NO5/c1-33-16-15-25-24-13-10-22(38-3)17-21(24)9-12-26(25)27(33)19-29(31(33)36)34(2)28-14-11-23(18-30(28)35)39-32(37)20-7-5-4-6-8-20/h4-8,10-11,13-14,17-18,25-27,29,31,35-36H,9,12,15-16,19H2,1-3H3/t25-,26-,27+,29-,31+,33+/m1/s1.
What are the key properties of [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate?
[3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate has a molecular weight of 527.66 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[[(8R,9S,13S,14S,16R,17R)-17-hydroxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]-methylamino]phenyl] benzoate is sourced from PubChem (CID 156579185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).