(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione

C32H36O13 — CID 162984540

IUPAC(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
SMILESCC=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21
InChIInChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/t21-,25+,27+,28-,29+,31-,32-/m0/s1
InChIKeyMCQFLJJLPSRQQT-HAWWRBPLSA-N
MW628.63 g/mol
LogP1.38
Rot. Bonds3

About (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione

(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione (PubChem CID 162984540) has the molecular formula C32H36O13 and a molecular weight of 628.63 g/mol. Its IUPAC name is (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione.

Molecular Properties

Compound Name(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
PubChem CID162984540
Molecular FormulaC32H36O13
Molecular Weight628.63 g/mol
Exact Mass628.22
IUPAC Name(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
SMILESCC=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21
InChIInChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/t21-,25+,27+,28-,29+,31-,32-/m0/s1
InChIKeyMCQFLJJLPSRQQT-HAWWRBPLSA-N
XLogP1.38
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione with MolForge

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Related Compounds

(13S,15S)-14-ethylidene-4-hydroxy-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
CID 162984541
(1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-15-[(2S)-1-hydroxypropan-2-yl]-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
CID 93473215
8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-ene-3,11-dione
CID 171319876
methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319877
(5Z)-4-(carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 157010078
(4S,5Z,6R)-4-(carboxymethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 166639564
(4S,5E,6S)-5-ethylidene-4-(2-oxobutyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
CID 165064958
(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
2-(3,4-dihydroxyphenyl)ethyl (4R,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 171319346
(3R,4R,6S)-2-(hydroxymethyl)-6-[[(12S)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 70971595
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(12R)-12-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-4-yl]oxy]oxane-3,4,5-triol
CID 102179676
methyl (4R,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 162939701

Frequently Asked Questions

What is the IUPAC name of (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione?
The IUPAC name of (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione (CID 162984540) is (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione.
What is the SMILES notation for (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione?
The canonical SMILES for (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione is CC=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C[C@H]21.
What is the InChIKey of (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione?
The InChIKey is MCQFLJJLPSRQQT-HAWWRBPLSA-N. The full InChI is InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/t21-,25+,27+,28-,29+,31-,32-/m0/s1.
What are the key properties of (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione?
(13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione has a molecular weight of 628.63 g/mol, XLogP of 1.38, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione is sourced from PubChem (CID 162984540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).