[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride

C38H46ClNO9 — CID 159128650

IUPAC[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride
SMILESCOc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OC(=O)C(CC(=O)C(O)C([NH3+])Cc1ccccc1)CC(C)C.[Cl-]
InChIInChI=1S/C38H45NO9.ClH/c1-22(2)16-25(18-31(41)35(42)30(39)17-23-10-8-7-9-11-23)38(43)48-33-19-24(12-15-32(33)44-3)28-20-26(40)13-14-27-29(28)21-34(45-4)37(47-6)36(27)46-5;/h7-12,15,19-22,25,30,35,42H,13-14,16-18,39H2,1-6H3;1H
InChIKeyQTAZUWAFTBVVFA-UHFFFAOYSA-N
MW696.24 g/mol
LogP1.41
Rot. Bonds15

About [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride

[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride (PubChem CID 159128650) has the molecular formula C38H46ClNO9 and a molecular weight of 696.24 g/mol. Its IUPAC name is [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride.

Molecular Properties

Compound Name[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride
PubChem CID159128650
Molecular FormulaC38H46ClNO9
Molecular Weight696.24 g/mol
Exact Mass695.29
IUPAC Name[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride
SMILESCOc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OC(=O)C(CC(=O)C(O)C([NH3+])Cc1ccccc1)CC(C)C.[Cl-]
InChIInChI=1S/C38H45NO9.ClH/c1-22(2)16-25(18-31(41)35(42)30(39)17-23-10-8-7-9-11-23)38(43)48-33-19-24(12-15-32(33)44-3)28-20-26(40)13-14-27-29(28)21-34(45-4)37(47-6)36(27)46-5;/h7-12,15,19-22,25,30,35,42H,13-14,16-18,39H2,1-6H3;1H
InChIKeyQTAZUWAFTBVVFA-UHFFFAOYSA-N
XLogP1.41
TPSA145.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-N-[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydro-7H-benzo[7]annulen-7-yl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
CID 71506379
disodium;[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenyl] phosphate
CID 140663643
4-O-(9H-fluoren-9-ylmethyl) 1-O-[(7S)-1,2,3-trimethoxy-5-(4-methoxy-3-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-7-yl] 2-(2-methylpropyl)butanedioate
CID 162086061
2-[[5-(3-amino-4-methoxyphenyl)-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxy-N-hydroxyacetamide
CID 78090398
[5-[7-[2-(hydroxyamino)-2-oxoethoxy]imino-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-5-yl]-2-methoxyphenyl]carbamic acid
CID 89415405
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
1-[(E)-[5-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-1,2,3-trimethoxy-8,9-dihydrobenzo[7]annulen-7-ylidene]amino]oxypropan-2-one
CID 172952033
[1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl] carbamate
CID 174829596
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(2S)-2-amino-N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]phenyl]-3-phenylpropanamide
CID 71218535
3,4,5-trimethoxy-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 888468
[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 3,3-diphenylpropanoate
CID 16870133

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride?
The IUPAC name of [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride (CID 159128650) is [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride.
What is the SMILES notation for [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride?
The canonical SMILES for [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride is COc1ccc(C2=CC(=O)CCc3c2cc(OC)c(OC)c3OC)cc1OC(=O)C(CC(=O)C(O)C([NH3+])Cc1ccccc1)CC(C)C.[Cl-].
What is the InChIKey of [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride?
The InChIKey is QTAZUWAFTBVVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO9.ClH/c1-22(2)16-25(18-31(41)35(42)30(39)17-23-10-8-7-9-11-23)38(43)48-33-19-24(12-15-32(33)44-3)28-20-26(40)13-14-27-29(28)21-34(45-4)37(47-6)36(27)46-5;/h7-12,15,19-22,25,30,35,42H,13-14,16-18,39H2,1-6H3;1H.
What are the key properties of [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride?
[3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride has a molecular weight of 696.24 g/mol, XLogP of 1.41, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-6-[2-methoxy-5-(1,2,3-trimethoxy-7-oxo-8,9-dihydrobenzo[7]annulen-5-yl)phenoxy]carbonyl-8-methyl-4-oxo-1-phenylnonan-2-yl]azanium chloride is sourced from PubChem (CID 159128650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).