1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,3S,8S,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-5-en-4-one

2.1.2 InChI

InChI=1S/C36H58O9/c1-19(8-9-24(39)32(4,5)45-30-28(43)27(42)26(41)22(17-37)44-30)20-10-13-34(7)29-21(38)16-23-31(2,3)12-11-25(40)36(23)18-35(29,36)15-14-33(20,34)6/h11-12,19-24,26-30,37-39,41-43H,8-10,13-18H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29+,30+,33-,34+,35+,36-/m1/s1

2.1.3 InChI Key

SWNUBPWWSLUXMU-MVNMJQGYSA-N

2.1.4 Canonical SMILES

CC(CCC(C(C)(C)OC1C(C(C(C(O1)CO)O)O)O)O)C2CCC3(C2(CCC45C3C(CC6C4(C5)C(=O)C=CC6(C)C)O)C)C

2.1.5 Isomeric SMILES

C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C(=O)C=CC6(C)C)O)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl504299

2.3 Create Date

2009-01-26

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₅₈O₉
Molecular Weight	634.8 g/mol
XLogP3	4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	634.40808342 g/mol
Monoisotopic Mass	634.40808342 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Sutherlandioside D

Sutherlandioside D

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