Structure Database (LMSD)
Common Name
Halocynthiaxanthin 3'-acetate pyropheophorbide A ester
Systematic Name
(3S,5R,6S,3'R)-3'-[(3S,4S)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate]-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6,7,8-tetrahydro-β,β-caroten-8-one
Synonyms
3D model of Halocynthiaxanthin 3'-acetate pyropheophorbide A ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OTIKLBMPKONKAU-HDCGZMCPSA-N
InChi (Click to copy)
InChI=1S/C75H88N4O7/c1-18-55-48(8)60-36-62-50(10)57(70(78-62)58-35-66(81)69-51(11)63(79-71(58)69)38-65-56(19-2)49(9)61(77-65)37-64(55)76-60)31-33-68(83)85-54-40-73(15,16)75(74(17,41-54)86-75)42-67(82)46(6)29-23-28-44(4)25-21-20-24-43(3)26-22-27-45(5)30-32-59-47(7)34-53(84-52(12)80)39-72(59,13)14/h18,20-29,36-38,50,53-54,57,76,79H,1,19,31,33-35,39-42H2,2-17H3/b21-20+,26-22+,28-23+,43-24+,44-25+,45-27+,46-29+,60-36-,61-37-,62-36-,63-38-,64-37-,65-38-,70-58-/t50-,53+,54-,57-,74+,75-/m0/s1
SMILES (Click to copy)
C(=O)(C[C@@]12O[C@]1(C)C[C@@H](OC(=O)CC[C@@H]1C3N=C(C=C4C(C)=C(C=C)C(=CC5=NC(C(CC)=C5C)=CC5NC6C=3CC(=O)C=6C=5C)N4)[C@H]1C)CC2(C)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC1=C(C)C[C@@H](OC(=O)C)CC1(C)C
References
Calculated Physicochemical Properties
Heavy Atoms
86
Rings
9
Aromatic Rings
1
Rotatable Bonds
18
Van der Waals Molecular Volume
1223.45
Topological Polar Surface Area
151.81
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
11
logP
17.25
Molar Refractivity
349.53
Admin
Created at
17th Nov 2021
Updated at
17th Dec 2021