1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone

C36H55N3O7 — CID 155995865

IUPAC1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone
SMILESCOc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CNCCc2ccccc2C)c1
InChIInChI=1S/C36H55N3O7/c1-25(2)31-22-38(27(4)40)23-33(45-6)36(43)32(41)24-46-19-10-9-18-39(35(31)29-14-11-15-30(20-29)44-5)34(42)21-37-17-16-28-13-8-7-12-26(28)3/h7-8,11-15,20,25,31-33,35-37,41,43H,9-10,16-19,21-24H2,1-6H3/t31-,32+,33+,35-,36+/m1/s1
InChIKeySJLGJIWXELCKTO-HTQIHCHASA-N
MW641.85 g/mol
LogP3.37
Rot. Bonds9

About 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone

1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone (PubChem CID 155995865) has the molecular formula C36H55N3O7 and a molecular weight of 641.85 g/mol. Its IUPAC name is 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone.

Molecular Properties

Compound Name1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone
PubChem CID155995865
Molecular FormulaC36H55N3O7
Molecular Weight641.85 g/mol
Exact Mass641.40
IUPAC Name1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone
SMILESCOc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CNCCc2ccccc2C)c1
InChIInChI=1S/C36H55N3O7/c1-25(2)31-22-38(27(4)40)23-33(45-6)36(43)32(41)24-46-19-10-9-18-39(35(31)29-14-11-15-30(20-29)44-5)34(42)21-37-17-16-28-13-8-7-12-26(28)3/h7-8,11-15,20,25,31-33,35-37,41,43H,9-10,16-19,21-24H2,1-6H3/t31-,32+,33+,35-,36+/m1/s1
InChIKeySJLGJIWXELCKTO-HTQIHCHASA-N
XLogP3.37
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.85
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone?
The IUPAC name of 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone (CID 155995865) is 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone.
What is the SMILES notation for 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone?
The canonical SMILES for 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone is COc1cccc([C@@H]2[C@@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@@H](O)[C@@H](O)COCCCCN2C(=O)CNCCc2ccccc2C)c1.
What is the InChIKey of 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone?
The InChIKey is SJLGJIWXELCKTO-HTQIHCHASA-N. The full InChI is InChI=1S/C36H55N3O7/c1-25(2)31-22-38(27(4)40)23-33(45-6)36(43)32(41)24-46-19-10-9-18-39(35(31)29-14-11-15-30(20-29)44-5)34(42)21-37-17-16-28-13-8-7-12-26(28)3/h7-8,11-15,20,25,31-33,35-37,41,43H,9-10,16-19,21-24H2,1-6H3/t31-,32+,33+,35-,36+/m1/s1.
What are the key properties of 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone?
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone has a molecular weight of 641.85 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone is sourced from PubChem (CID 155995865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).