[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate

C29H34O10 — CID 163043903

IUPAC[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate
SMILESCC(=O)OC1/C2=C\C/C=C\C(=O)O[C@@H]3CC4OC5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@]15CCO2)[C@]3(C)C41CO1
InChIInChI=1S/C29H34O10/c1-16-8-9-27-14-34-25(32)24-28(39-24)10-11-33-18(23(28)36-17(2)30)6-4-5-7-22(31)38-19-13-21(37-20(27)12-16)29(15-35-29)26(19,27)3/h5-7,12,19-21,23-24H,4,8-11,13-15H2,1-3H3/b7-5-,18-6+/t19-,20?,21?,23?,24-,26-,27-,28-,29?/m1/s1
InChIKeyBMCNUWAOQXQLPE-LFLUIGJASA-N
MW542.58 g/mol
LogP2.45
Rot. Bonds1

About [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate

[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate (PubChem CID 163043903) has the molecular formula C29H34O10 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate
PubChem CID163043903
Molecular FormulaC29H34O10
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate
SMILESCC(=O)OC1/C2=C\C/C=C\C(=O)O[C@@H]3CC4OC5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@]15CCO2)[C@]3(C)C41CO1
InChIInChI=1S/C29H34O10/c1-16-8-9-27-14-34-25(32)24-28(39-24)10-11-33-18(23(28)36-17(2)30)6-4-5-7-22(31)38-19-13-21(37-20(27)12-16)29(15-35-29)26(19,27)3/h5-7,12,19-21,23-24H,4,8-11,13-15H2,1-3H3/b7-5-,18-6+/t19-,20?,21?,23?,24-,26-,27-,28-,29?/m1/s1
InChIKeyBMCNUWAOQXQLPE-LFLUIGJASA-N
XLogP2.45
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate 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

(20Z,22Z)-24-acetyl-28-hydroxy-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
CID 101307900
25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione
CID 162978855
(1R,7R,12R,16S,17R,20Z,22E,24R,28R)-25-hydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19,26-trione
CID 139586387
(1R,7R,12R,14R,15S,16S,17R,20Z,22E,24R,28R)-28-hydroxy-24-(1-hydroxyethyl)-10,16-dimethylspiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,22-triene-15,2'-oxirane]-4,19-dione
CID 171038161
(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
(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
[(1Z,19Z,21Z)-23-(1-hydroxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
CID 101120265
(1R,3R,8R,12E,18E,20E,25R,26S)-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]-11,17,22-trione
CID 172897935
CID 171369791
CID 171369791
[(1E,19Z,21E)-23-(1-acetyloxyethyl)-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
CID 5363973
(1R,3R,8R,12R,13R,18E,20Z,24R,25S,26S)-12-azido-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 169043887

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate?
The IUPAC name of [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate (CID 163043903) is [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate.
What is the SMILES notation for [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate?
The canonical SMILES for [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate is CC(=O)OC1/C2=C\C/C=C\C(=O)O[C@@H]3CC4OC5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@]15CCO2)[C@]3(C)C41CO1.
What is the InChIKey of [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate?
The InChIKey is BMCNUWAOQXQLPE-LFLUIGJASA-N. The full InChI is InChI=1S/C29H34O10/c1-16-8-9-27-14-34-25(32)24-28(39-24)10-11-33-18(23(28)36-17(2)30)6-4-5-7-22(31)38-19-13-21(37-20(27)12-16)29(15-35-29)26(19,27)3/h5-7,12,19-21,23-24H,4,8-11,13-15H2,1-3H3/b7-5-,18-6+/t19-,20?,21?,23?,24-,26-,27-,28-,29?/m1/s1.
What are the key properties of [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate?
[(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate has a molecular weight of 542.58 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,16S,17R,20Z,23Z)-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-28-yl] acetate is sourced from PubChem (CID 163043903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).