Macrosphelide A

CAT: 0926-XGA92377-02Size: 10 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-XGA92377-02Size:10 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

172923-77-2

Smiles

CC1CC (=O) OC (C (C=CC (=O) OC (C (C=CC (=O) O1) O) C) O) C

Molecular Formula

C16H22O8

Molecular Weight

342.34 g/mol

Controlled

Chemical Information

Npc61718

(+)-macrosphelide A has been reported in Periconia byssoides and Aplysia kurodai with data available.

CAS Number	172923-77-2
PubChem CID	10783458
IUPAC Name	(4S,7E,9R,10S,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
Molecular Formula	C16H22O8
Molecular Weight	342.34
XLogP	0.3
Topological Polar Surface Area	119
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Heavy Atom Count	24
Formal Charge	0
Complexity	524

SMILES

C[C@H]1CC(=O)O[C@H]([C@@H](/C=C/C(=O)O[C@H]([C@@H](/C=C/C(=O)O1)O)C)O)C

InChI

InChI=1S/C16H22O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-13,17-18H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+,13+/m0/s1

InChIKey

MJMMUATWVTYSFD-FTXQSDARSA-N

Chemical Structure

2D Structure

CAS: 172923-77-2

CID: 10783458

Formula: C16H22O8

MW: 342.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.34
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	342.13146766
Monoisotopic Mass	342.13146766
Topological Polar Surface Area	119 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	524
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes