(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

C29H36O9 — CID 162901769

IUPAC(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
SMILESCC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C\[C@@]5([C@H](C)O)OCC/C(=C\C(=O)OCC2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O
InChIInChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5?,19-13+/t18-,20+,21+,22-,25-,26+,27?,28-,29-/m0/s1
InChIKeyMUACSCLQRGEGOE-HOYRQHEFSA-N
MW528.60 g/mol
LogP2.07
Rot. Bonds1

About (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione (PubChem CID 162901769) has the molecular formula C29H36O9 and a molecular weight of 528.60 g/mol. Its IUPAC name is (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione.

Molecular Properties

Compound Name(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
PubChem CID162901769
Molecular FormulaC29H36O9
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
SMILESCC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C\[C@@]5([C@H](C)O)OCC/C(=C\C(=O)OCC2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O
InChIInChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5?,19-13+/t18-,20+,21+,22-,25-,26+,27?,28-,29-/m0/s1
InChIKeyMUACSCLQRGEGOE-HOYRQHEFSA-N
XLogP2.07
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione?
The IUPAC name of (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione (CID 162901769) is (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione.
What is the SMILES notation for (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione?
The canonical SMILES for (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione is CC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C\[C@@]5([C@H](C)O)OCC/C(=C\C(=O)OCC2(CC1)[C@]4(C)[C@]31CO1)[C@@H]5O.
What is the InChIKey of (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione?
The InChIKey is MUACSCLQRGEGOE-HOYRQHEFSA-N. The full InChI is InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5?,19-13+/t18-,20+,21+,22-,25-,26+,27?,28-,29-/m0/s1.
What are the key properties of (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione?
(1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione has a molecular weight of 528.60 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6S,11S,13S,14R,15R,16S,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione is sourced from PubChem (CID 162901769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).