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(1R,3bR,5aS,6aS,7aS,9R,11aR,12aS,13aR,13bS,15aR)-3a,11a-Dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazole]-13a-carbaldehyde

HCID 3037101
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Basic information

CAS
24211-81-2
Standard SMILES
C[C@@H]1CC2(N=CCS2)[C@]2(O)O[C@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CCC54O)C[C@@H]3O[C@@H]2O1
InChIKey
DONIPVCAKBPJLH-ZBINQGMKSA-N
Molecular formula
C31H41NO8S
Average molar mass
587.7 g/mol
Monoisotopic mass
587.25528844

Names & identifiers

Preferred name
(1R,3bR,5aS,6aS,7aS,9R,11aR,12aS,13aR,13bS,15aR)-3a,11a-Dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazole]-13a-carbaldehyde
IUPAC
(1S,3S,5S,7R,10R,12S,14R,15S,18R,19R,23R)-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde

Names & synonyms

DTXSID60947028(1R,3bR,5aS,6aS,7aS,9R,11aR,12aS,13aR,13bS,15aR)-3a,11a-Dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazole]-13a-carbaldehyde3a,11a-Dihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazole]-13a-carbaldehyde

Database identifiers

CAS
24211-81-2
PubChem CID
3037101
DTXSID
DTXSID60947028

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
149 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
2
Heavy atoms
41
Formal charge
0
Complexity
1,230

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