Pitipeptolide D

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Basic information

Standard SMILES: C#CCCC[C@@H]1OC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIKey: JUWZHOPGNUQZRO-HTQBPSGHSA-N
Molecular formula: C43H63N5O9
Average molar mass: 794 g/mol
Monoisotopic mass: 793.4625786

Overview

Pitipeptolide D is a cyclodepsipeptide.

Names & identifiers

Preferred name: Pitipeptolide D
IUPAC: (3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

Names & synonyms

Pitipeptolide D(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis((2S)-butan-2-yl)-12,12-dimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17,20-pentazabicyclo(20.3.0)pentacosane-2,5,8,11,15,18,21-heptoneRefChem:174605CHEBI:202761DTXSID801335618(3S,6S,9S,13S,19S,22S)-6-benzyl-9-isopropyl-12,12-dimethyl-3,19-bis[(1S)-1-methylpropyl]-13-pent-4-ynyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone(3S,9S,13S,16S,19S,24aS)-16-Benzyl-3,19-di[(2S)-butan-2-yl]-10,10-dimethyl-9-(pent-4-yn-1-yl)-13-(propan-2-yl)dodecahydro-1H,9H-pyrrolo[2,1-i][1,13,4,7,10,16,19]dioxapentaazacyclodocosine-1,4,7,11,14,17,20(10H,19H)-heptone

Database identifiers

PubChem CID: 54597385
DTXSID: DTXSID801335618
ChEBI: CHEBI:202761

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 189 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 10
Heavy atoms: 57
Formal charge: 0
Complexity: 1,480

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Compound notes

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