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4510-16-1

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Basic Information
CAS No.: 4510-16-1
Name: 9BETA, 11ALPHA-PROSTAGLANDIN F2
Article Data: 36
Molecular Structure:
Molecular Structure of 4510-16-1 (9BETA, 11ALPHA-PROSTAGLANDIN F2)
Formula: C20H34O5
Molecular Weight: 354.487
Synonyms: 5-Heptenoicacid, 7-[3,5-dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer (8CI);7-[3a,5b-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoicacid;9b,11a-PGF2a;PGF2b;Prostaglandin F2b;
Density: 1.153 g/cm3
Melting Point: 105-106°C
Boiling Point: 531 °C at 760 mmHg
Flash Point: 289 °C
Appearance: white solid
PSA: 97.99000
LogP: 3.04290
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Specification

This chemical is called (5Z,9β,11α,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid, and it can also be named as Prosta-5,13-dien-1-oicacid, 9,11,15-trihydroxy-, (5Z,9β,11α,13E,15S)-. With the molecular formula of C20H34O5, its molecular weight is 354.481. The CAS registry number of this chemical is 4510-16-1. Additionally, its classification codes are Hormone; Reproductive Effect.

Other characteristics of the (5Z,9β,11α,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oic acid can be summarised as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 3.86; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 53.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 100.75 cm3; (15)Molar Volume: 307.3 cm3; (16)Polarizability: 39.94×10-24cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 289 °C; (20)Enthalpy of Vaporization: 92.76 kJ/mol; (21)Boiling Point: 531 °C at 760 mmHg; (22)Vapour Pressure: 1.71E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CCC/C=C\C[C@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
2.InChI: InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1
3.InChIKey: PXGPLTODNUVGFL-JZFBHDEDBD