[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate (PubChem CID 46183147) has the molecular formula C32H42O13 and a molecular weight of 634.68 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
PubChem CID	46183147
Molecular Formula	C32H42O13
Molecular Weight	634.68 g/mol
Exact Mass	634.26
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate
SMILES	C/C=C/C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@]1(O)C2(C)C
InChI	InChI=1S/C32H42O13/c1-10-11-23(37)44-28-26-30(9,21(42-17(4)34)12-22-31(26,14-40-22)45-19(6)36)27(38)25(43-18(5)35)24-15(2)20(41-16(3)33)13-32(28,39)29(24,7)8/h10-11,20-22,25-26,28,39H,12-14H2,1-9H3/b11-10+/t20-,21-,22+,25+,26-,28-,30+,31-,32+/m0/s1
InChIKey	FATREORVCGLBFQ-WZZRTNGVSA-N
XLogP	2.06
TPSA	178.03 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	2.06
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate (CID 46183147) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C2=C(C)[C@@H](OC(C)=O)C[C@]1(O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate?

The InChIKey is FATREORVCGLBFQ-WZZRTNGVSA-N. The full InChI is InChI=1S/C32H42O13/c1-10-11-23(37)44-28-26-30(9,21(42-17(4)34)12-22-31(26,14-40-22)45-19(6)36)27(38)25(43-18(5)35)24-15(2)20(41-16(3)33)13-32(28,39)29(24,7)8/h10-11,20-22,25-26,28,39H,12-14H2,1-9H3/b11-10+/t20-,21-,22+,25+,26-,28-,30+,31-,32+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate has a molecular weight of 634.68 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 46183147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).