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305841-29-6

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Basic Information
CAS No.: 305841-29-6
Name: Sagopilone
Molecular Structure:
Molecular Structure of 305841-29-6 (Sagopilone)
Formula: C30H41NO6S
Molecular Weight: 543.71
Synonyms: 4,17-Dioxabicyclo[14.1.0]heptadecane-5,9-dione,7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-5-benzothiazolyl)-10-(2-propenyl)-,(1S,3S,7S,10R,11S,12S,16R)- (9CI);DE 03757;Sagopilone;ZK 219477;ZK-EPO;
Density: 1.153g/cm3
Boiling Point: 711.9±60.0 °C(Predicted)
PSA: 137.49000
LogP: 5.45610
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Specification

The Sagopilone with the cas number 305841-29-6 is also called ZK-EPO. The IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione. Its molecular formula is C30H41NO6S.

Properties Computed from Structure: (1)XLogP3-AA 4.9 ; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 3; (5)Tautomer Count: 4; (6)Exact Mass: 543.265459; (7)MonoIsotopic Mass: 543.265459; (8)Topological Polar Surface Area: 138; (9)Heavy Atom Count: 38; (10)Formal Charge: 0; (11)Complexity: 881; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 7; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)CC=C)(C)C)O)C3=CC4=C(C=C3)SC(=N4)C)C
(2)InChI: InChI=1S/C30H41NO6S/c1-7-9-20-27(34)17(2)10-8-13-30(6)25(37-30)15-22(19-
11-12-23-21(14-19)31-18(3)38-23)36-26(33)16-24(32)29(4,5)28(20)35/h7,11-12,14,17,20,22,24-25,27,32,34H,1,8-10,13,15-16H2,2-6H3/t17-,20+,22-,
24-,25-,27-,30+/m0/s1
(3)InChIKey: BFZKMNSQCNVFGM-UCEYFQQTSA-N