[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate

About [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate

[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate (PubChem CID 71524499) has the molecular formula C33H46O13 and a molecular weight of 650.72 g/mol. Its IUPAC name is [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name	[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate
PubChem CID	71524499
Molecular Formula	C33H46O13
Molecular Weight	650.72 g/mol
Exact Mass	650.29
IUPAC Name	[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate
SMILES	C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(COC(=O)CC(C)C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12
InChI	InChI=1S/C33H46O13/c1-16(2)12-28(38)41-15-23-13-27-33(40,18(4)31(39)46-27)30(45-22(8)37)29-17(3)10-11-25(43-20(6)35)32(29,9)26(44-21(7)36)14-24(23)42-19(5)34/h13,16,18,24-27,29-30,40H,3,10-12,14-15H2,1-2,4-9H3/b23-13-/t18-,24+,25-,26-,27-,29+,30-,32+,33-/m0/s1
InChIKey	QHLIQKFJRDTLOD-MCJSQKMDSA-N
XLogP	2.90
TPSA	178.03 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate?

The IUPAC name of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate (CID 71524499) is [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate.

What is the SMILES notation for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate?

The canonical SMILES for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate is C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)/C(COC(=O)CC(C)C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12.

What is the InChIKey of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate?

The InChIKey is QHLIQKFJRDTLOD-MCJSQKMDSA-N. The full InChI is InChI=1S/C33H46O13/c1-16(2)12-28(38)41-15-23-13-27-33(40,18(4)31(39)46-27)30(45-22(8)37)29-17(3)10-11-25(43-20(6)35)32(29,9)26(44-21(7)36)14-24(23)42-19(5)34/h13,16,18,24-27,29-30,40H,3,10-12,14-15H2,1-2,4-9H3/b23-13-/t18-,24+,25-,26-,27-,29+,30-,32+,33-/m0/s1.

What are the key properties of [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate?

[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate has a molecular weight of 650.72 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 71524499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).