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6901-13-9

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Basic Information
CAS No.: 6901-13-9
Name: [7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide
Article Data: 10
Molecular Structure:
Molecular Structure of 6901-13-9 ([7S-(7alpha,7bbeta,10abeta)]-N-(5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl)acetamide)
Formula: C22H25NO6
Molecular Weight: 399.444
Synonyms: Lumicolchicine (9CI);N-[(7S,7bS,10aR)-1,2,3,9-tetramethoxy-8-oxo-5,6,7,7b,8,10a-hexahydrobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c][7]annulen-7-yl]acetamide;(7S-(7alpha,7bbeta,10abeta))-N-(5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo(a)cyclopenta(3,4)cyclobuta(1,2-c)cyclohepten-7-yl)acetamide;
EINECS: 230-008-1
Density: 1.3 g/cm3
Melting Point: 177-180°C
Boiling Point: 623.227 °C at 760 mmHg
Flash Point: 330.716 °C
PSA: 83.09000
LogP: 2.66680
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Specification

The Lumicolchicine, with the CAS registry number 6901-13-9, is also known as Acetamide, N-[(7S)-5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]-. It belongs to the product categories of Alkaloids; Amines; Chiral Reagents; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 230-008-1. This chemical's molecular formula is C22H25NO6 and molecular weight is 399.44. What's more, its systematic name is (7S-(7alpha,7bbeta,10abeta))-N-(5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo(a)cyclopenta(3,4)cyclobuta(1,2-c)cyclohepten-7-yl)acetamide. 

Physical properties of Lumicolchicine are: (1)ACD/LogP: 3.874; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 83.09 Å2; (7)Index of Refraction: 1.596; (8)Molar Refractivity: 104.604 cm3; (9)Molar Volume: 307.214 cm3; (10)Polarizability: 41.468×10-24cm3; (11)Surface Tension: 52.5 dyne/cm; (12)Density: 1.3 g/cm3; (13)Flash Point: 330.716 °C; (14)Enthalpy of Vaporization: 92.31 kJ/mol; (15)Boiling Point: 623.227 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)N[C@H]\1CCc4cc(OC)c(OC)c(OC)c4/C2=C/1C3C(=O)C(\OC)=C/C23
(2)Std. InChI: InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12?,13-,18?/m0/s1
(3)Std. InChIKey: VKPVZFOUXUQJMW-XYEKJYRLSA-N