[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate

C33H40O11 — CID 162959254

About [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate

[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate (PubChem CID 162959254) has the molecular formula C33H40O11 and a molecular weight of 612.67 g/mol. Its IUPAC name is [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate
• PubChem CID: 162959254
• Molecular Formula: C33H40O11
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.26
• IUPAC Name: [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate
• SMILES: COC(=O)C[C@H]1C2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@]4(C)C(=C1C(=O)[C@@]3(OC(=O)C(C)C)[C@H]2OC(C)=O)CC(=O)O[C@H]4c1ccoc1
• InChI: InChI=1S/C33H40O11/c1-16(2)27(38)44-33-25(37)24-19(8-10-29(4)20(24)12-23(36)43-26(29)18-9-11-41-14-18)31(6)21(13-22(35)40-7)30(5,15-32(31,33)39)28(33)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30?,31+,32+,33+/m0/s1
• InChIKey: CWXKKZCQSUVXCD-LQILAWGWSA-N
• XLogP: 3.77
• TPSA: 155.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate?

The IUPAC name of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate (CID 162959254) is [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate is COC(=O)C[C@H]1C2(C)C[C@@]3(O)[C@]1(C)[C@H]1CC[C@]4(C)C(=C1C(=O)[C@@]3(OC(=O)C(C)C)[C@H]2OC(C)=O)CC(=O)O[C@H]4c1ccoc1.

What is the InChIKey of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate?

The InChIKey is CWXKKZCQSUVXCD-LQILAWGWSA-N. The full InChI is InChI=1S/C33H40O11/c1-16(2)27(38)44-33-25(37)24-19(8-10-29(4)20(24)12-23(36)43-26(29)18-9-11-41-14-18)31(6)21(13-22(35)40-7)30(5,15-32(31,33)39)28(33)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30?,31+,32+,33+/m0/s1.

What are the key properties of [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate?

[(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate has a molecular weight of 612.67 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6R,13R,14S,15R,17R,18S)-14-acetyloxy-6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadec-10-en-13-yl] 2-methylpropanoate is sourced from PubChem (CID 162959254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).