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

MSDS COA Spec Sheet

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Specification

Synonyms

SWINHOLIDE A;SWINHOLIDE A, THEONELLA SWINHOEI;Swinholide A from Theonella swinhoei

IUPAC Name

swinholide a

Canonical 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.