[(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate

C37H46O13 — CID 71770766

About [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate

[(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate (PubChem CID 71770766) has the molecular formula C37H46O13 and a molecular weight of 698.76 g/mol. Its IUPAC name is [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate
• PubChem CID: 71770766
• Molecular Formula: C37H46O13
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate
• SMILES: COC(=O)C[C@H]1C2(C)C[C@]34OC5(C)O[C@]67[C@@H]8[C@](C(=O)C(C)C)(C(=O)O[C@@H]6[C@@]3(O)[C@H]2O)c2occc2[C@H](OC(=O)C(C)C)[C@]8(C)CC[C@]7(O5)[C@]14C
• InChI: InChI=1S/C37H46O13/c1-16(2)21(39)35-23-18(10-13-45-23)22(46-24(40)17(3)4)29(5)11-12-33-31(7)19(14-20(38)44-9)30(6)15-34(31)36(43,26(30)41)27(47-28(35)42)37(33,25(29)35)50-32(8,48-33)49-34/h10,13,16-17,19,22,25-27,41,43H,11-12,14-15H2,1-9H3/t19-,22-,25-,26-,27+,29-,30?,31-,32?,33-,34+,35+,36-,37+/m0/s1
• InChIKey: MVYRDFZAQWSHBM-YHOZSUSUSA-N
• XLogP: 3.02
• TPSA: 177.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate?

The IUPAC name of [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate (CID 71770766) is [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate.

What is the SMILES notation for [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate?

The canonical SMILES for [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate is COC(=O)C[C@H]1C2(C)C[C@]34OC5(C)O[C@]67[C@@H]8[C@](C(=O)C(C)C)(C(=O)O[C@@H]6[C@@]3(O)[C@H]2O)c2occc2[C@H](OC(=O)C(C)C)[C@]8(C)CC[C@]7(O5)[C@]14C.

What is the InChIKey of [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate?

The InChIKey is MVYRDFZAQWSHBM-YHOZSUSUSA-N. The full InChI is InChI=1S/C37H46O13/c1-16(2)21(39)35-23-18(10-13-45-23)22(46-24(40)17(3)4)29(5)11-12-33-31(7)19(14-20(38)44-9)30(6)15-34(31)36(43,26(30)41)27(47-28(35)42)37(33,25(29)35)50-32(8,48-33)49-34/h10,13,16-17,19,22,25-27,41,43H,11-12,14-15H2,1-9H3/t19-,22-,25-,26-,27+,29-,30?,31-,32?,33-,34+,35+,36-,37+/m0/s1.

What are the key properties of [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate?

[(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate has a molecular weight of 698.76 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,6S,7S,8S,9S,10R,11S,14R,15R,21S,24R,25S)-6,7-dihydroxy-9-(2-methoxy-2-oxoethyl)-3,8,10,14-tetramethyl-21-(2-methylpropanoyl)-22-oxo-2,4,19,23,26-pentaoxanonacyclo[12.10.1.13,11.15,8.01,11.05,10.06,24.016,20.021,25]heptacosa-16(20),17-dien-15-yl] 2-methylpropanoate is sourced from PubChem (CID 71770766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).