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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C34H55N5O7S — CID 155998014

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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 155998014) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 155998014
• Molecular Formula: C34H55N5O7S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.38
• IUPAC Name: 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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCCc1nnc(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)n1CC
• InChI: InChI=1S/C34H55N5O7S/c1-8-13-30-35-36-34(38(30)9-2)47-22-31(42)39-16-10-11-17-46-21-28(41)33(43)29(45-7)20-37(24(5)40)19-27(23(3)4)32(39)25-14-12-15-26(18-25)44-6/h12,14-15,18,23,27-29,32-33,41,43H,8-11,13,16-17,19-22H2,1-7H3/t27-,28+,29+,32-,33+/m1/s1
• InChIKey: LIRQSBZBSQKXKL-CVZZKDDISA-N
• XLogP: 3.59
• TPSA: 139.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 155998014) 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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCc1nnc(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)n1CC.

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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is LIRQSBZBSQKXKL-CVZZKDDISA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-8-13-30-35-36-34(38(30)9-2)47-22-31(42)39-16-10-11-17-46-21-28(41)33(43)29(45-7)20-37(24(5)40)19-27(23(3)4)32(39)25-14-12-15-26(18-25)44-6/h12,14-15,18,23,27-29,32-33,41,43H,8-11,13,16-17,19-22H2,1-7H3/t27-,28+,29+,32-,33+/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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 677.91 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 155998014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).