(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

C41H62O11 — CID 10417496

IUPAC(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
SMILESCCC(C)C1OC2(CC3CC(C/C=C(\C)C(OC4CC(OC)C(O)C(C)O4)C(C)/C=C/C=C(\C)C4(O)CC(=O)C(C)=CC4C(=O)O3)O2)CC(O)C1C
InChIInChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+
InChIKeyMCZBRPIPDMZWDL-SXVYJCMWSA-N
MW730.94 g/mol
LogP5.26
Rot. Bonds5

About (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione (PubChem CID 10417496) has the molecular formula C41H62O11 and a molecular weight of 730.94 g/mol. Its IUPAC name is (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione.

Molecular Properties

Compound Name(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
PubChem CID10417496
Molecular FormulaC41H62O11
Molecular Weight730.94 g/mol
Exact Mass730.43
IUPAC Name(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
SMILESCCC(C)C1OC2(CC3CC(C/C=C(\C)C(OC4CC(OC)C(O)C(C)O4)C(C)/C=C/C=C(\C)C4(O)CC(=O)C(C)=CC4C(=O)O3)O2)CC(O)C1C
InChIInChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+
InChIKeyMCZBRPIPDMZWDL-SXVYJCMWSA-N
XLogP5.26
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The IUPAC name of (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione (CID 10417496) is (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione.
What is the SMILES notation for (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The canonical SMILES for (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione is CCC(C)C1OC2(CC3CC(C/C=C(\C)C(OC4CC(OC)C(O)C(C)O4)C(C)/C=C/C=C(\C)C4(O)CC(=O)C(C)=CC4C(=O)O3)O2)CC(O)C1C.
What is the InChIKey of (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The InChIKey is MCZBRPIPDMZWDL-SXVYJCMWSA-N. The full InChI is InChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+.
What are the key properties of (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
(10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione has a molecular weight of 730.94 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12E,16E)-6'-butan-2-yl-4',9-dihydroxy-15-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione is sourced from PubChem (CID 10417496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).