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

C43H56N4O7S — CID 155998012

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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone
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)CSc2nc(-c3cccc(C)c3)nc3ccc(C)cc23)c1
InChIInChI=1S/C43H56N4O7S/c1-27(2)35-23-46(30(5)48)24-38(53-7)41(51)37(49)25-54-19-9-8-18-47(40(35)31-13-11-15-33(22-31)52-6)39(50)26-55-43-34-21-29(4)16-17-36(34)44-42(45-43)32-14-10-12-28(3)20-32/h10-17,20-22,27,35,37-38,40-41,49,51H,8-9,18-19,23-26H2,1-7H3/t35-,37+,38+,40-,41+/m1/s1
InChIKeyBKNIMIVUGBOGET-VHJSFVFNSA-N
MW773.01 g/mol
LogP6.25
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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone (PubChem CID 155998012) has the molecular formula C43H56N4O7S and a molecular weight of 773.01 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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone
PubChem CID155998012
Molecular FormulaC43H56N4O7S
Molecular Weight773.01 g/mol
Exact Mass772.39
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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone
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)CSc2nc(-c3cccc(C)c3)nc3ccc(C)cc23)c1
InChIInChI=1S/C43H56N4O7S/c1-27(2)35-23-46(30(5)48)24-38(53-7)41(51)37(49)25-54-19-9-8-18-47(40(35)31-13-11-15-33(22-31)52-6)39(50)26-55-43-34-21-29(4)16-17-36(34)44-42(45-43)32-14-10-12-28(3)20-32/h10-17,20-22,27,35,37-38,40-41,49,51H,8-9,18-19,23-26H2,1-7H3/t35-,37+,38+,40-,41+/m1/s1
InChIKeyBKNIMIVUGBOGET-VHJSFVFNSA-N
XLogP6.25
TPSA134.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.01
LogP ≤ 56.25
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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 155998008
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-(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
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155998244
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
1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998214
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
CID 155997457
2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 155995745
[2-(3-methoxyphenyl)-6-methylquinolin-4-yl]-morpholin-4-ylmethanone
CID 42750037

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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone (CID 155998012) 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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone 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)CSc2nc(-c3cccc(C)c3)nc3ccc(C)cc23)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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone?
The InChIKey is BKNIMIVUGBOGET-VHJSFVFNSA-N. The full InChI is InChI=1S/C43H56N4O7S/c1-27(2)35-23-46(30(5)48)24-38(53-7)41(51)37(49)25-54-19-9-8-18-47(40(35)31-13-11-15-33(22-31)52-6)39(50)26-55-43-34-21-29(4)16-17-36(34)44-42(45-43)32-14-10-12-28(3)20-32/h10-17,20-22,27,35,37-38,40-41,49,51H,8-9,18-19,23-26H2,1-7H3/t35-,37+,38+,40-,41+/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-[6-methyl-2-(3-methylphenyl)quinazolin-4-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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone has a molecular weight of 773.01 g/mol, XLogP of 6.25, 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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone is sourced from PubChem (CID 155998012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).