(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one

C32H46O9 — CID 10348109

IUPAC(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one
SMILESCCC1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@@H]3O[C@@]3(C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CO)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C32H46O9/c1-5-25-19(3)9-10-31(40-25)15-23-12-22(39-31)13-26-30(4,41-26)14-18(2)7-6-8-21-17-37-28-27(34)20(16-33)11-24(29(35)38-23)32(21,28)36/h6-8,11,18-19,22-28,33-34,36H,5,9-10,12-17H2,1-4H3/b7-6+,21-8+/t18-,19-,22-,23-,24-,25?,26-,27+,28+,30-,31+,32+/m0/s1
InChIKeyWNNNNXICHKJAAD-DPIQCQIQSA-N
MW574.71 g/mol
LogP3.11
Rot. Bonds2

About (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one

(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one (PubChem CID 10348109) has the molecular formula C32H46O9 and a molecular weight of 574.71 g/mol. Its IUPAC name is (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one
PubChem CID10348109
Molecular FormulaC32H46O9
Molecular Weight574.71 g/mol
Exact Mass574.31
IUPAC Name(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one
SMILESCCC1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@@H]3O[C@@]3(C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CO)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C32H46O9/c1-5-25-19(3)9-10-31(40-25)15-23-12-22(39-31)13-26-30(4,41-26)14-18(2)7-6-8-21-17-37-28-27(34)20(16-33)11-24(29(35)38-23)32(21,28)36/h6-8,11,18-19,22-28,33-34,36H,5,9-10,12-17H2,1-4H3/b7-6+,21-8+/t18-,19-,22-,23-,24-,25?,26-,27+,28+,30-,31+,32+/m0/s1
InChIKeyWNNNNXICHKJAAD-DPIQCQIQSA-N
XLogP3.11
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 53.11
H-Bond Donors ≤ 53
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 (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one?
The IUPAC name of (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one (CID 10348109) is (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one.
What is the SMILES notation for (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one?
The canonical SMILES for (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one is CCC1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C[C@@H]3O[C@@]3(C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CO)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one?
The InChIKey is WNNNNXICHKJAAD-DPIQCQIQSA-N. The full InChI is InChI=1S/C32H46O9/c1-5-25-19(3)9-10-31(40-25)15-23-12-22(39-31)13-26-30(4,41-26)14-18(2)7-6-8-21-17-37-28-27(34)20(16-33)11-24(29(35)38-23)32(21,28)36/h6-8,11,18-19,22-28,33-34,36H,5,9-10,12-17H2,1-4H3/b7-6+,21-8+/t18-,19-,22-,23-,24-,25?,26-,27+,28+,30-,31+,32+/m0/s1.
What are the key properties of (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one?
(1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one has a molecular weight of 574.71 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5'S,6R,8S,10S,12S,14R,15E,17E,21R,22R,25S)-6'-ethyl-22,25-dihydroxy-23-(hydroxymethyl)-5',12,14-trimethylspiro[3,7,11,20-tetraoxapentacyclo[16.6.1.14,8.010,12.021,25]hexacosa-15,17,23-triene-6,2'-oxane]-2-one is sourced from PubChem (CID 10348109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).