Platycodin D3

CAT: 0926-SCA88403-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-SCA88403-04Size:50 mg

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CAS Number

67884-03-1

Smiles

CC1C (C (C (C (O1) OC2C (C (COC2OC (=O) C34CCC (CC3C5=CCC6C (C5 (CC4O) C) (CCC7C6 (CC (C (C7 (CO) CO) OC8C (C (C (C (O8) COC9C (C (C (C (O9) CO) O) O) O) O) O) O) O) C) C) (C) C) O) O) O) O) OC1C (C (C (CO1) O) OC1C (C (CO1) (CO) O) O) O

Molecular Formula

C63H102O33

Molecular Weight

1,387.48 g/mol

Controlled

Chemical Information

Platycodin D3

Platycodin D3 has been reported in Platycodon grandiflorus with data available.

CAS Number	67884-03-1
PubChem CID	75251137
IUPAC Name	[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Formula	C63H102O33
Molecular Weight	1387.5
XLogP	-5.9
Topological Polar Surface Area	532
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	18
Heavy Atom Count	96
Formal Charge	0
Complexity	2710

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(CO1)(CO)O)O)O

InChI

InChI=1S/C63H102O33/c1-24-45(92-51-44(81)46(29(70)18-85-51)93-55-48(82)62(84,22-67)23-88-55)40(77)43(80)52(89-24)94-47-35(72)28(69)17-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(68)49(61(20-65,21-66)33(58)9-10-59(32,5)60(25,6)15-34(63)71)95-53-42(79)39(76)37(74)31(91-53)19-87-50-41(78)38(75)36(73)30(16-64)90-50/h7,24,26-55,64-82,84H,8-23H2,1-6H3

InChIKey

XHKCYIRZWRRXNG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 67884-03-1

CID: 75251137

Formula: C63H102O33

MW: 1387.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1387.5
XLogP3	-5.9
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	18
Exact Mass	1386.6303357
Monoisotopic Mass	1386.6303357
Topological Polar Surface Area	532 Å²
Heavy Atom Count	96
Formal Charge	0
Complexity	2710
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	36
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Platycodin D3

Chemical Information

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