(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

C32H48O8 — CID 10650518

IUPAC(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C32H48O8/c1-19-8-7-9-24(18-33)32(36)27(15-22(4)28(37-6)29(32)34)30(35)38-26-16-25(11-10-20(2)14-19)40-31(17-26)13-12-21(3)23(5)39-31/h7-10,15,19,21,23,25-29,33-34,36H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1
InChIKeyHUGLSMLBRBBTGU-RFEBHRRASA-N
MW560.73 g/mol
LogP4.14
Rot. Bonds2

About (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one

(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (PubChem CID 10650518) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.

Molecular Properties

Compound Name(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
PubChem CID10650518
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
SMILESCO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3
InChIInChI=1S/C32H48O8/c1-19-8-7-9-24(18-33)32(36)27(15-22(4)28(37-6)29(32)34)30(35)38-26-16-25(11-10-20(2)14-19)40-31(17-26)13-12-21(3)23(5)39-31/h7-10,15,19,21,23,25-29,33-34,36H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1
InChIKeyHUGLSMLBRBBTGU-RFEBHRRASA-N
XLogP4.14
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The IUPAC name of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one (CID 10650518) is (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one.
What is the SMILES notation for (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The canonical SMILES for (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is CO[C@@H]1C(C)=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C(\CO)[C@]2(O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3.
What is the InChIKey of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
The InChIKey is HUGLSMLBRBBTGU-RFEBHRRASA-N. The full InChI is InChI=1S/C32H48O8/c1-19-8-7-9-24(18-33)32(36)27(15-22(4)28(37-6)29(32)34)30(35)38-26-16-25(11-10-20(2)14-19)40-31(17-26)13-12-21(3)23(5)39-31/h7-10,15,19,21,23,25-29,33-34,36H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1.
What are the key properties of (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one?
(1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one has a molecular weight of 560.73 g/mol, XLogP of 4.14, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one is sourced from PubChem (CID 10650518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).