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3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,(3S,4S,21R)- (15664-29-6)

Identification
Name:3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,(3S,4S,21R)-
Synonyms:3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,[3S-(3a,4b,21b)]-;3-Phorbinepropionic acid,21-carboxy-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinyl-, 21-methyl ester(8CI);Pheophorbide a (6CI,7CI);2-Deacetyl-2-vinylbacteriopheophorbide;Phaeophorbide a;Pheophorbide a5;
CAS:15664-29-6
EINECS: 239-738-5
Molecular Formula: C35H36N4O5
Molecular Weight: 592.6841
InChI: InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1
Molecular Structure: (C35H36N4O5) 3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,[3S-(...
Properties
Density:1.35 g/cm3
Refractive index:1.63
Specification:

The Pheophorbide A with the cas number 15664-29-6 is also called 3-Phorbinepropanoicacid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-,(3S,4S,21R)-. Its EINECS registry number is 239-738-5. The molecular formula is C35H36N4O5. This chemical belongs to the following product categories: (1)Natural Porphyrins and Derivitives; (2)Porphyrins. It is split product of chlorophyll obtained by saponification of pheophytin.

The properties of the chemical are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 1   ; (3)#H bond acceptors: 9; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 138.03Å2; (7)Index of Refraction: 1.63; (8)Molar Refractivity: 164.457 cm3; (9)Molar Volume: 462.172 cm3; (10)Polarizability: 65.196×10-24cm3; (11)Surface Tension: 57.972 dyne/cm; (12)Enthalpy of Vaporization: 155.903 kJ/mol; (13)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CC[C@@H]6c1nc(cc5nc(cc4nc(cc3nc2c(C(=O)[C@H](C(=O)OC)c12)c3C)C(\CC)=C4\C)c(c5C)\C=C)[C@H]6C
(2)InChI: InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1
(3)InChIKey: NSFSLUUZQIAOOX-QEWKCGBTBX

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