(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

C29H32O11 — CID 139586387

IUPAC(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
SMILESCC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=C/[C@]56OCC[C@@]7(OC7C(=O)OC[C@@]2(CC1)[C@]4(C)C31CO1)[C@H]5OC(=O)C6O
InChIInChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3/b5-3-,7-4-/t16-,17-,18?,20?,21?,24+,25-,26-,27-,28+,29?/m1/s1
InChIKeyCITZZDPFYHUTBE-FNSRACCZSA-N
MW556.56 g/mol
LogP0.82
Rot. Bonds

About (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

(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 (PubChem CID 139586387) has the molecular formula C29H32O11 and a molecular weight of 556.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139586387
Molecular FormulaC29H32O11
Molecular Weight556.56 g/mol
Exact Mass556.19
IUPAC Name(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
SMILESCC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=C/[C@]56OCC[C@@]7(OC7C(=O)OC[C@@]2(CC1)[C@]4(C)C31CO1)[C@H]5OC(=O)C6O
InChIInChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3/b5-3-,7-4-/t16-,17-,18?,20?,21?,24+,25-,26-,27-,28+,29?/m1/s1
InChIKeyCITZZDPFYHUTBE-FNSRACCZSA-N
XLogP0.82
TPSA142.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 50.82
H-Bond Donors ≤ 51
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'}

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
(2Z,4Z,8R,9S,10S,11R,13R,18R,22Z)-27-hydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21,26-trione
CID 18293504
(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,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
(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,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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=C/[C@]56OCC[C@@]7(OC7C(=O)OC[C@@]2(CC1)[C@]4(C)C31CO1)[C@H]5OC(=O)C6O.
What is the InChIKey of (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?
The InChIKey is CITZZDPFYHUTBE-FNSRACCZSA-N. The full InChI is InChI=1S/C29H32O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-21,24,31H,6,8-10,12-14H2,1-2H3/b5-3-,7-4-/t16-,17-,18?,20?,21?,24+,25-,26-,27-,28+,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.56 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139586387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).