CAS
95927-03-0 Purity
98 atom % D
95927-03-0 Purity
98 atom % D
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10,32,45,46-Tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione,3,13,15,25,35,37-hexahydroxy-11,33-bis[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy
CAS
95927-67-6
Catalog Number
ACM95927676
Category
Other Products
Molecular Weight
1389.87
Molecular Formula
C78H132O20
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Specification
Synonyms
SWINHOLIDE A;SWINHOLIDE A, THEONELLA SWINHOEI;Swinholide A from Theonella swinhoei
IUPAC Name
swinholide a
SMILES
CC1CC(CC(O1)CCC(C)C(C(C)C2C(C(CC(C(C(CC3CC=CC(O3)CC(CC=C(C=CC(=O)OC(C(C(CC(C(C(CC4COC(CC(CC=C(C=CC(=O)O2)C)O)C=C4)OC)C)O)O)C)C(C)C(C(C)CCC5CC(CC(O5)C)OC)O)C)O)OC)C)O)O)C)O)OC
InChI Key
WAMGQYZRIXRFGR-GAFMGSOVSA-N
Boiling Point
1249.8ºC at 760 mmHg
Flash Point
307.3ºC
Density
1.15 g/cm³
Appearance
Colorless oil or amorphous solid
Exact Mass
1388.93000
What is the molecular formula of 10,32,45,46-Tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione,3,13,15,25,35,37-hexahydroxy-11,33-bis[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy?
The molecular formula is C78H132O20.
When was this compound created and modified?
It was created on 2015-02-16 and modified on 2023-12-30.
What is the molecular weight of the compound?
The molecular weight is 1389.9 g/mol.
What is the IUPAC Name of the compound?
(1R,3S,4S,5S,7R,8S,9S,12E,14Z,17S,19R,23S,25S,26S,27S,29R,30S,31S,34E,36E,39S)-5,7,17,27,29,39-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-3,25-dimethoxy-4,8,14,26,30,36-hexamethyl-10,32,42,46-tetraoxatricyclo[39.2.2.1 19,23 ]hexatetraconta-12,14,20,34,36,44-hexaene-11,33-dione.
What is the InChI of the compound?
InChI=1S/C78H132O20/c1-45-20-27-58(79)...
What is the InChIKey of the compound?
WAMGQYZRIXRFGR-GAFMGSOVSA-N
How many hydrogen bond donor counts are there?
There are 8 hydrogen bond donor counts.
What is the hydrogen bond acceptor count?
The hydrogen bond acceptor count is 20.
What is the topological polar surface area of the compound?
The topological polar surface area is 288 Å2.
How many rotatable bond counts are there?
There are 16 rotatable bond counts.
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