1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3S,5R,8S,9R,10R,13S,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

2.1.2 InChI

InChI=1S/C23H34O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,15-18,24-25,27-28H,2-9,11-13H2,1H3/t15-,16+,17+,18-,20-,21-,22+,23+/m0/s1

2.1.3 InChI Key

ZNDMLUUNNNHNKC-PGORCSJVSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)CO)O

2.1.5 Isomeric SMILES

C[C@@]12CC[C@@H]3[C@@H]([C@@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@]5([C@@]3(CC[C@@H](C5)O)CO)O

2.2 Create Date

2006-11-09

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₄O₆
Molecular Weight	406.5 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	406.23553880 g/mol
Monoisotopic Mass	406.23553880 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	750
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

SCHEMBL18809237

SCHEMBL18809237

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