(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

C29H40O10 — CID 6250124

IUPAC(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
SMILESCC(O)C1/C=C\C=C/C(=O)OC2CC3OC4C=C(CO)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1
InChIInChI=1S/C29H40O10/c1-17-9-11-35-20(18(2)31)6-4-5-7-24(32)39-21-13-23-29(16-37-29)27(21,3)28(15-36-26(34)25(17)33)10-8-19(14-30)12-22(28)38-23/h4-7,12,17-18,20-23,25,30-31,33H,8-11,13-16H2,1-3H3/b6-4-,7-5-
InChIKeyMTCJPNLHWBJVAG-PEPZGXQESA-N
MW548.63 g/mol
LogP1.37
Rot. Bonds2

About (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione

(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione (PubChem CID 6250124) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione.

Molecular Properties

Compound Name(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
PubChem CID6250124
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
SMILESCC(O)C1/C=C\C=C/C(=O)OC2CC3OC4C=C(CO)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1
InChIInChI=1S/C29H40O10/c1-17-9-11-35-20(18(2)31)6-4-5-7-24(32)39-21-13-23-29(16-37-29)27(21,3)28(15-36-26(34)25(17)33)10-8-19(14-30)12-22(28)38-23/h4-7,12,17-18,20-23,25,30-31,33H,8-11,13-16H2,1-3H3/b6-4-,7-5-
InChIKeyMTCJPNLHWBJVAG-PEPZGXQESA-N
XLogP1.37
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
(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
(3R,8R,12E,17R,18E,20E,24R,25S,26S)-17-[(1R)-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 163187743
(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,3S,4S,6S,9R,13S,14R,18R,19E,21Z,25R,26S,27S)-13-hydroxy-18-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-14,26-dimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
CID 162929757
(19E,21E)-13-hydroxy-18-(1-hydroxyethyl)-6,14,26-trimethylspiro[2,5,11,17,24-pentaoxapentacyclo[23.2.1.03,9.04,6.09,26]octacosa-19,21-diene-27,2'-oxirane]-12,23-dione
CID 5477432
(1R,3R,8R,12S,13R,20Z,24R,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
CID 171123441
(18E,20Z)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
CID 5369716
(1R,3R,8R,12S,13R,18E,20Z,24S,25S,26S)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,17,22-trione
CID 5352025

Frequently Asked Questions

What is the IUPAC name of (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?
The IUPAC name of (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione (CID 6250124) is (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione.
What is the SMILES notation for (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?
The canonical SMILES for (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione is CC(O)C1/C=C\C=C/C(=O)OC2CC3OC4C=C(CO)CCC4(COC(=O)C(O)C(C)CCO1)C2(C)C31CO1.
What is the InChIKey of (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?
The InChIKey is MTCJPNLHWBJVAG-PEPZGXQESA-N. The full InChI is InChI=1S/C29H40O10/c1-17-9-11-35-20(18(2)31)6-4-5-7-24(32)39-21-13-23-29(16-37-29)27(21,3)28(15-36-26(34)25(17)33)10-8-19(14-30)12-22(28)38-23/h4-7,12,17-18,20-23,25,30-31,33H,8-11,13-16H2,1-3H3/b6-4-,7-5-.
What are the key properties of (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione?
(18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione has a molecular weight of 548.63 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (18Z,20Z)-12-hydroxy-17-(1-hydroxyethyl)-5-(hydroxymethyl)-13,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione is sourced from PubChem (CID 6250124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).