[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate

C31H42O11 — CID 162971241

IUPAC[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
SMILESCC(=O)OC1(C)CC(=O)OCC2CC(C)=CC3OC4CC(OC(=O)C=CC=CC(C(C)O)OCC1O)C(C)(C23)C41CO1
InChIInChI=1S/C31H42O11/c1-17-10-20-14-38-27(36)13-29(4,42-19(3)33)23(34)15-37-21(18(2)32)8-6-7-9-26(35)41-24-12-25-31(16-39-31)30(24,5)28(20)22(11-17)40-25/h6-9,11,18,20-25,28,32,34H,10,12-16H2,1-5H3
InChIKeyIGEIWSJAFZWQKA-UHFFFAOYSA-N
MW590.67 g/mol
LogP1.93
Rot. Bonds2

About [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate

[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate (PubChem CID 162971241) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate.

Molecular Properties

Compound Name[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
PubChem CID162971241
Molecular FormulaC31H42O11
Molecular Weight590.67 g/mol
Exact Mass590.27
IUPAC Name[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
SMILESCC(=O)OC1(C)CC(=O)OCC2CC(C)=CC3OC4CC(OC(=O)C=CC=CC(C(C)O)OCC1O)C(C)(C23)C41CO1
InChIInChI=1S/C31H42O11/c1-17-10-20-14-38-27(36)13-29(4,42-19(3)33)23(34)15-37-21(18(2)32)8-6-7-9-26(35)41-24-12-25-31(16-39-31)30(24,5)28(20)22(11-17)40-25/h6-9,11,18,20-25,28,32,34H,10,12-16H2,1-5H3
InChIKeyIGEIWSJAFZWQKA-UHFFFAOYSA-N
XLogP1.93
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,6Z,8E,10S,13S,14R,19R,23R,24S,25S,26R)-13-hydroxy-10-[(1S)-1-hydroxyethyl]-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate
CID 162971242
(1S,3R,4S,6R,9R,13S,15S,16R,19R,20E,22E,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione
CID 137117258
(1R,3S,4S,6R,9R,13S,15R,16R,19R,20E,22Z,26R,27S,28S)-16-hydroxy-19-[(1R)-1-hydroxyethyl]-6,15,27-trimethylspiro[2,5,11,14,18,25-hexaoxahexacyclo[24.2.1.03,9.04,6.09,27.013,15]nonacosa-20,22-diene-28,2'-oxirane]-12,24-dione
CID 162918910
(1R,3S,8S,12E,14S,17R,18E,20E,24S,25S,26S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-6,11,22-trione
CID 162908932
(1R,3S,4R,8R,9R,13S,14Z,16Z,20S,21R,22R)-8-hydroxy-13-[(1R)-1-hydroxyethyl]-9,21-dimethyl-3-[(E)-2-methylbut-1-enyl]spiro[2,6,12,19-tetraoxatricyclo[18.2.1.04,21]tricosa-14,16-diene-22,2'-oxirane]-7,18-dione
CID 98118855
[(1R,3R,6S,8R,13Z,18R,19Z,21Z,25R,26S,27S)-18-[(1R)-1-hydroxyethyl]-5,14,26-trimethyl-12,23-dioxospiro[2,11,17,24-tetraoxatetracyclo[23.2.1.03,8.08,26]octacosa-4,13,19,21-tetraene-27,2'-oxirane]-6-yl] acetate
CID 42619352
(1S,3S,8S,12E,14S,17R,18E,20E,24S,25R,26R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
CID 162875883
(1R,3R,8R,12S,13R,17R,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 162991012
(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 6284019
(1R,3R,8R,12S,13R,17R,18Z,20Z,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 23376566
(18E,20E)-12-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 5367922
(1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
CID 73352797

Frequently Asked Questions

What is the IUPAC name of [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?
The IUPAC name of [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate (CID 162971241) is [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate.
What is the SMILES notation for [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?
The canonical SMILES for [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate is CC(=O)OC1(C)CC(=O)OCC2CC(C)=CC3OC4CC(OC(=O)C=CC=CC(C(C)O)OCC1O)C(C)(C23)C41CO1.
What is the InChIKey of [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?
The InChIKey is IGEIWSJAFZWQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O11/c1-17-10-20-14-38-27(36)13-29(4,42-19(3)33)23(34)15-37-21(18(2)32)8-6-7-9-26(35)41-24-12-25-31(16-39-31)30(24,5)28(20)22(11-17)40-25/h6-9,11,18,20-25,28,32,34H,10,12-16H2,1-5H3.
What are the key properties of [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate?
[13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate has a molecular weight of 590.67 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [13-hydroxy-10-(1-hydroxyethyl)-14,21,25-trimethyl-5,16-dioxospiro[4,11,17,27-tetraoxatetracyclo[21.3.1.03,25.019,24]heptacosa-6,8,21-triene-26,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 162971241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).