methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate

C34H38O9 — CID 177468493

About methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate

methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate (PubChem CID 177468493) has the molecular formula C34H38O9 and a molecular weight of 590.67 g/mol. Its IUPAC name is methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate
• PubChem CID: 177468493
• Molecular Formula: C34H38O9
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.25
• IUPAC Name: methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate
• SMILES: C/C=C(\C)C(=O)[C@]12CC3(C)[C@H](OC(C)=O)C1C(=O)C1=C(CC[C@]4(C)C1=CC(=O)O[C@H]4c1ccoc1)[C@]2(C)[C@H]3CC(=O)OC
• InChI: InChI=1S/C34H38O9/c1-8-17(2)28(39)34-16-32(5)22(14-23(36)40-7)33(34,6)20-9-11-31(4)21(13-24(37)43-29(31)19-10-12-41-15-19)25(20)27(38)26(34)30(32)42-18(3)35/h8,10,12-13,15,22,26,29-30H,9,11,14,16H2,1-7H3/b17-8+/t22-,26?,29-,30+,31+,32?,33+,34-/m0/s1
• InChIKey: WWAWLSLSRWWVCM-GFCLQILISA-N
• XLogP: 5.16
• TPSA: 126.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate?

The IUPAC name of methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate (CID 177468493) is methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate.

What is the SMILES notation for methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate?

The canonical SMILES for methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate is C/C=C(\C)C(=O)[C@]12CC3(C)[C@H](OC(C)=O)C1C(=O)C1=C(CC[C@]4(C)C1=CC(=O)O[C@H]4c1ccoc1)[C@]2(C)[C@H]3CC(=O)OC.

What is the InChIKey of methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate?

The InChIKey is WWAWLSLSRWWVCM-GFCLQILISA-N. The full InChI is InChI=1S/C34H38O9/c1-8-17(2)28(39)34-16-32(5)22(14-23(36)40-7)33(34,6)20-9-11-31(4)21(13-24(37)43-29(31)19-10-12-41-15-19)25(20)27(38)26(34)30(32)42-18(3)35/h8,10,12-13,15,22,26,29-30H,9,11,14,16H2,1-7H3/b17-8+/t22-,26?,29-,30+,31+,32?,33+,34-/m0/s1.

What are the key properties of methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate?

methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate has a molecular weight of 590.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,5R,6R,14R,15R,17R,18R)-14-acetyloxy-6-(furan-3-yl)-1,5,15-trimethyl-17-[(E)-2-methylbut-2-enoyl]-8,12-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-18-yl]acetate is sourced from PubChem (CID 177468493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).