7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-hexanoate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-

HCID 3069508

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Basic information

CAS: 84849-11-6
Standard SMILES: CCCCCC(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O
InChIKey: CIYQAMNYFBSTRE-TYZRFENQSA-N
Molecular formula: C26H44O7
Average molar mass: 468.6 g/mol
Monoisotopic mass: 468.30870374

Names & identifiers

Preferred name: 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-hexanoate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-
IUPAC: [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] hexanoate

Names & synonyms

84849-11-67,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-hexanoate, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-RefChem:1074288DTXSID5010051213,5,6,10,16-Pentahydroxygrayanotoxan-14-yl hexanoate3beta,5,6beta,10,16-Pentahydroxy-13beta-grayanotoxan-14-yl hexanoate

Database identifiers

CAS: 84849-11-6
PubChem CID: 3069508
DTXSID: DTXSID501005121

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 127 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 785

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