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

C34H58N4O7 — CID 155995604

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-(4-propan-2-ylpiperazin-1-yl)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)CN2CCN(C(C)C)CC2)c1
InChIInChI=1S/C34H58N4O7/c1-24(2)29-20-37(26(5)39)21-31(44-7)34(42)30(40)23-45-18-9-8-13-38(33(29)27-11-10-12-28(19-27)43-6)32(41)22-35-14-16-36(17-15-35)25(3)4/h10-12,19,24-25,29-31,33-34,40,42H,8-9,13-18,20-23H2,1-7H3/t29-,30+,31+,33-,34+/m1/s1
InChIKeyCTBMKKYTNQZRSH-FWLJPKAVSA-N
MW634.86 g/mol
LogP2.26
Rot. Bonds7

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-propan-2-ylpiperazin-1-yl)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-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 155995604) has the molecular formula C34H58N4O7 and a molecular weight of 634.86 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-propan-2-ylpiperazin-1-yl)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-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID155995604
Molecular FormulaC34H58N4O7
Molecular Weight634.86 g/mol
Exact Mass634.43
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-(4-propan-2-ylpiperazin-1-yl)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)CN2CCN(C(C)C)CC2)c1
InChIInChI=1S/C34H58N4O7/c1-24(2)29-20-37(26(5)39)21-31(44-7)34(42)30(40)23-45-18-9-8-13-38(33(29)27-11-10-12-28(19-27)43-6)32(41)22-35-14-16-36(17-15-35)25(3)4/h10-12,19,24-25,29-31,33-34,40,42H,8-9,13-18,20-23H2,1-7H3/t29-,30+,31+,33-,34+/m1/s1
InChIKeyCTBMKKYTNQZRSH-FWLJPKAVSA-N
XLogP2.26
TPSA115.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-propan-2-ylpiperazin-1-yl)ethanone 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-[2-(2-methylphenyl)ethylamino]ethanone
CID 155995865
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-(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-[6-methyl-2-(3-methylphenyl)quinazolin-4-yl]sulfanylethanone
CID 155998012
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
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-[(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-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155997482
1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997472
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
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
(5R,6R)-1-ethyl-6-(3-methoxyphenyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 110087715

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-propan-2-ylpiperazin-1-yl)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-propan-2-ylpiperazin-1-yl)ethanone (CID 155995604) 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-propan-2-ylpiperazin-1-yl)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-propan-2-ylpiperazin-1-yl)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-propan-2-ylpiperazin-1-yl)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)CN2CCN(C(C)C)CC2)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-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is CTBMKKYTNQZRSH-FWLJPKAVSA-N. The full InChI is InChI=1S/C34H58N4O7/c1-24(2)29-20-37(26(5)39)21-31(44-7)34(42)30(40)23-45-18-9-8-13-38(33(29)27-11-10-12-28(19-27)43-6)32(41)22-35-14-16-36(17-15-35)25(3)4/h10-12,19,24-25,29-31,33-34,40,42H,8-9,13-18,20-23H2,1-7H3/t29-,30+,31+,33-,34+/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-propan-2-ylpiperazin-1-yl)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-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 634.86 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 155995604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).