[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

C37H45NO6 — CID 156579157

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] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(N(C)[C@@H]3C[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@]4(C)[C@H]3O)c(O)c2)cc1
InChIInChI=1S/C37H45NO6/c1-5-6-19-43-25-10-7-23(8-11-25)36(41)44-27-13-16-32(34(39)21-27)38(3)33-22-31-30-14-9-24-20-26(42-4)12-15-28(24)29(30)17-18-37(31,2)35(33)40/h7-8,10-13,15-16,20-21,29-31,33,35,39-40H,5-6,9,14,17-19,22H2,1-4H3/t29-,30-,31+,33-,35+,37+/m1/s1
InChIKeyGFRVTNWABZKLGK-XICREHCYSA-N
MW599.77 g/mol
LogP7.13
Rot. Bonds9

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] 4-butoxybenzoate

[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 (PubChem CID 156579157) has the molecular formula C37H45NO6 and a molecular weight of 599.77 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] 4-butoxybenzoate.

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] 4-butoxybenzoate
PubChem CID156579157
Molecular FormulaC37H45NO6
Molecular Weight599.77 g/mol
Exact Mass599.32
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] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(N(C)[C@@H]3C[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@]4(C)[C@H]3O)c(O)c2)cc1
InChIInChI=1S/C37H45NO6/c1-5-6-19-43-25-10-7-23(8-11-25)36(41)44-27-13-16-32(34(39)21-27)38(3)33-22-31-30-14-9-24-20-26(42-4)12-15-28(24)29(30)17-18-37(31,2)35(33)40/h7-8,10-13,15-16,20-21,29-31,33,35,39-40H,5-6,9,14,17-19,22H2,1-4H3/t29-,30-,31+,33-,35+,37+/m1/s1
InChIKeyGFRVTNWABZKLGK-XICREHCYSA-N
XLogP7.13
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] 4-butoxybenzoate 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] benzoate
CID 156579185
[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
(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
(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
(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
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(8R,9S,13S,14S,16R,17R)-13-methyl-3-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 134470644
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(13S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] cyclopropanecarboxylate
CID 146220178
(8R,9S,13S,14S,17S)-16-hex-5-enyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11516191
(8R,9S,13S,14S,16S,17S)-16-decyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 122217156
[(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

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] 4-butoxybenzoate?
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] 4-butoxybenzoate (CID 156579157) 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] 4-butoxybenzoate.
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] 4-butoxybenzoate?
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] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(N(C)[C@@H]3C[C@H]4[C@@H]5CCc6cc(OC)ccc6[C@H]5CC[C@]4(C)[C@H]3O)c(O)c2)cc1.
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] 4-butoxybenzoate?
The InChIKey is GFRVTNWABZKLGK-XICREHCYSA-N. The full InChI is InChI=1S/C37H45NO6/c1-5-6-19-43-25-10-7-23(8-11-25)36(41)44-27-13-16-32(34(39)21-27)38(3)33-22-31-30-14-9-24-20-26(42-4)12-15-28(24)29(30)17-18-37(31,2)35(33)40/h7-8,10-13,15-16,20-21,29-31,33,35,39-40H,5-6,9,14,17-19,22H2,1-4H3/t29-,30-,31+,33-,35+,37+/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] 4-butoxybenzoate?
[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 has a molecular weight of 599.77 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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] 4-butoxybenzoate is sourced from PubChem (CID 156579157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).