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-(1-ethylbenzimidazol-2-yl)sulfanylethanone

C36H52N4O7S — CID 155998008

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(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)nc2ccccc21
InChIInChI=1S/C36H52N4O7S/c1-7-39-30-16-9-8-15-29(30)37-36(39)48-23-33(43)40-17-10-11-18-47-22-31(42)35(44)32(46-6)21-38(25(4)41)20-28(24(2)3)34(40)26-13-12-14-27(19-26)45-5/h8-9,12-16,19,24,28,31-32,34-35,42,44H,7,10-11,17-18,20-23H2,1-6H3/t28-,31+,32+,34-,35+/m1/s1
InChIKeyAHQRPWGUAGIVQL-RODJFQMJSA-N
MW684.90 g/mol
LogP4.39
Rot. Bonds8

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 155998008) has the molecular formula C36H52N4O7S and a molecular weight of 684.90 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-(1-ethylbenzimidazol-2-yl)sulfanylethanone.

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone
PubChem CID155998008
Molecular FormulaC36H52N4O7S
Molecular Weight684.90 g/mol
Exact Mass684.36
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone
SMILESCCn1c(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)nc2ccccc21
InChIInChI=1S/C36H52N4O7S/c1-7-39-30-16-9-8-15-29(30)37-36(39)48-23-33(43)40-17-10-11-18-47-22-31(42)35(44)32(46-6)21-38(25(4)41)20-28(24(2)3)34(40)26-13-12-14-27(19-26)45-5/h8-9,12-16,19,24,28,31-32,34-35,42,44H,7,10-11,17-18,20-23H2,1-6H3/t28-,31+,32+,34-,35+/m1/s1
InChIKeyAHQRPWGUAGIVQL-RODJFQMJSA-N
XLogP4.39
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.90
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone with MolForge

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Related Compounds

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
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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone
CID 155998012
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-propan-2-ylpiperazin-1-yl)ethanone
CID 155995604
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
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 171147223
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 4881241
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 112759939
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone (CID 155998008) 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-(1-ethylbenzimidazol-2-yl)sulfanylethanone.
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone is CCn1c(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)nc2ccccc21.
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is AHQRPWGUAGIVQL-RODJFQMJSA-N. The full InChI is InChI=1S/C36H52N4O7S/c1-7-39-30-16-9-8-15-29(30)37-36(39)48-23-33(43)40-17-10-11-18-47-22-31(42)35(44)32(46-6)21-38(25(4)41)20-28(24(2)3)34(40)26-13-12-14-27(19-26)45-5/h8-9,12-16,19,24,28,31-32,34-35,42,44H,7,10-11,17-18,20-23H2,1-6H3/t28-,31+,32+,34-,35+/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-(1-ethylbenzimidazol-2-yl)sulfanylethanone?
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-(1-ethylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 684.90 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-ethylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 155998008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).