(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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

C32H48O7 — CID 102059810

About (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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 102059810) has the molecular formula C32H48O7 and a molecular weight of 544.73 g/mol. Its IUPAC name is (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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: 102059810
• Molecular Formula: C32H48O7
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.34
• IUPAC Name: (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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
• SMILES: CO[C@H]1C[C@@]2(O)/C(CO)=C/C=C/[C@H](C)C/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C)O4)O3)OC(=O)[C@@H]2C=C1C
• InChI: InChI=1S/C32H48O7/c1-20-8-7-9-25(19-33)32(35)18-29(36-6)23(4)15-28(32)30(34)37-27-16-26(11-10-21(2)14-20)39-31(17-27)13-12-22(3)24(5)38-31/h7-10,15,20,22,24,26-29,33,35H,11-14,16-19H2,1-6H3/b8-7+,21-10-,25-9+/t20-,22-,24+,26+,27-,28-,29-,31-,32+/m0/s1
• InChIKey: GVTIOOAINDAZRR-ZFCFIGDXSA-N
• XLogP: 5.17
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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 102059810) is (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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@@]2(O)/C(CO)=C/C=C/[C@H](C)C/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C)O4)O3)OC(=O)[C@@H]2C=C1C.

What is the InChIKey of (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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 GVTIOOAINDAZRR-ZFCFIGDXSA-N. The full InChI is InChI=1S/C32H48O7/c1-20-8-7-9-25(19-33)32(35)18-29(36-6)23(4)15-28(32)30(34)37-27-16-26(11-10-21(2)14-20)39-31(17-27)13-12-22(3)24(5)38-31/h7-10,15,20,22,24,26-29,33,35H,11-14,16-19H2,1-6H3/b8-7+,21-10-,25-9+/t20-,22-,24+,26+,27-,28-,29-,31-,32+/m0/s1.

What are the key properties of (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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 544.73 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-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 102059810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).