CAS No.102115-79-7,PROTOGRACELLIN Suppliers

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Basic Information

Molecular Structure:
CAS No.:	102115-79-7
Name:	PROTOGRACELLIN

Formula:	C₅₁H₈₂ O₂₁
Molecular Weight:	1031.2
Synonyms:	Pseudoprotodioscin;Pseudo-protodioscin;Protodioscin, pseudo-;Protogracellin;
Density:	1.45 g/cm³
Safety:	24/25
PSA:	325.83000
LogP:	-1.03040

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Specification

With the CAS registry number 102115-79-7, Pseudoprotodioscin is also named as Protodioscin, pseudo-. The product's category is Miscellaneous Natural Products. In addition, its molecular formula is C₅₁H₈₂O₂₁ and molecular weight is 1031.18418.

The other characteristics of Pseudoprotodioscin can be summarized as: (1)XLogP3-AA: -1; (2)H-Bond Donor: 12; (3)H-Bond Acceptor: 21; (4)Rotatable Bond Count: 14; (5)Exact Mass: 1030.53486; (6)MonoIsotopic Mass: 1030.53486; (7)Topological Polar Surface Area: 326; (8)Heavy Atom Count: 72; (9)Formal Charge: 0; (10)Complexity: 1930; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 29; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O
(2)Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO)O)O)O
(3)InChI: InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1
(4)InChIKey: MDCUMTGKKLOMCW-XNVNDPJESA-N