(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

C29H36O10 — CID 171038161

IUPAC(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
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@]5(C(C)O)OCC[C@@]6(OC6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O
InChIInChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-/t17?,18-,19-,20-,22?,24+,25-,26-,27-,28+,29+/m1/s1
InChIKeyGTONGKBINDTWOM-VOOOWANNSA-N
MW544.60 g/mol
LogP1.28
Rot. Bonds1

About (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

(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 (PubChem CID 171038161) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171038161
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(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
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@]5(C(C)O)OCC[C@@]6(OC6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O
InChIInChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-/t17?,18-,19-,20-,22?,24+,25-,26-,27-,28+,29+/m1/s1
InChIKeyGTONGKBINDTWOM-VOOOWANNSA-N
XLogP1.28
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 51.28
H-Bond Donors ≤ 52
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@]5(C(C)O)OCC[C@@]6(OC6C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)[C@H]5O.
What is the InChIKey of (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?
The InChIKey is GTONGKBINDTWOM-VOOOWANNSA-N. The full InChI is InChI=1S/C29H36O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,17-20,22,24,30,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-/t17?,18-,19-,20-,22?,24+,25-,26-,27-,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.60 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171038161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).