[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate

C101H104O48 — CID 122179175

About [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate

[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate (PubChem CID 122179175) has the molecular formula C101H104O48 and a molecular weight of 2085.89 g/mol. Its IUPAC name is [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate
• PubChem CID: 122179175
• Molecular Formula: C101H104O48
• Molecular Weight: 2085.89 g/mol
• Exact Mass: 2084.57
• IUPAC Name: [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3Oc3cc4c(c(OC)c3OC)Oc3cc(cc(OC)c3OC)C(=O)O[C@@H]3O[C@@H]5COC(=O)c6cc(OC)c(OC)c(OC)c6-c6c(cc(OC)c(OC)c6OC)C(=O)O[C@H]5[C@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H]3OC4=O)[C@H](OC)O[C@@H]3COC(=O)c4cc(OC)c(OC)c(OC)c4-c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]23)cc(OC)c1OC
• InChI: InChI=1S/C101H104O48/c1-111-50-27-41(28-51(112-2)70(50)121-11)91(102)145-87-79-62(39-137-94(105)44-33-55(116-6)73(124-14)81(130-20)64(44)66-46(96(107)143-79)35-57(118-8)75(126-16)83(66)132-22)141-100(136-26)89(87)147-98(109)48-37-59(120-10)77(128-18)85(134-24)68(48)140-61-38-49-69(86(135-25)78(61)129-19)139-60-32-43(31-54(115-5)72(60)123-13)93(104)149-101-90(148-99(49)110)88(146-92(103)42-29-52(113-3)71(122-12)53(30-42)114-4)80-63(142-101)40-138-95(106)45-34-56(117-7)74(125-15)82(131-21)65(45)67-47(97(108)144-80)36-58(119-9)76(127-17)84(67)133-23/h27-38,62-63,79-80,87-90,100-101H,39-40H2,1-26H3/t62-,63-,79-,80-,87+,88+,89-,90-,100-,101+/m1/s1
• InChIKey: RBTCGDBDESONHB-LKZGWKPJSA-N
• XLogP: 11.38
• TPSA: 513.60 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.89
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate?

The IUPAC name of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate (CID 122179175) is [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate.

What is the SMILES notation for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate?

The canonical SMILES for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3Oc3cc4c(c(OC)c3OC)Oc3cc(cc(OC)c3OC)C(=O)O[C@@H]3O[C@@H]5COC(=O)c6cc(OC)c(OC)c(OC)c6-c6c(cc(OC)c(OC)c6OC)C(=O)O[C@H]5[C@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H]3OC4=O)[C@H](OC)O[C@@H]3COC(=O)c4cc(OC)c(OC)c(OC)c4-c4c(cc(OC)c(OC)c4OC)C(=O)O[C@@H]23)cc(OC)c1OC.

What is the InChIKey of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate?

The InChIKey is RBTCGDBDESONHB-LKZGWKPJSA-N. The full InChI is InChI=1S/C101H104O48/c1-111-50-27-41(28-51(112-2)70(50)121-11)91(102)145-87-79-62(39-137-94(105)44-33-55(116-6)73(124-14)81(130-20)64(44)66-46(96(107)143-79)35-57(118-8)75(126-16)83(66)132-22)141-100(136-26)89(87)147-98(109)48-37-59(120-10)77(128-18)85(134-24)68(48)140-61-38-49-69(86(135-25)78(61)129-19)139-60-32-43(31-54(115-5)72(60)123-13)93(104)149-101-90(148-99(49)110)88(146-92(103)42-29-52(113-3)71(122-12)53(30-42)114-4)80-63(142-101)40-138-95(106)45-34-56(117-7)74(125-15)82(131-21)65(45)67-47(97(108)144-80)36-58(119-9)76(127-17)84(67)133-23/h27-38,62-63,79-80,87-90,100-101H,39-40H2,1-26H3/t62-,63-,79-,80-,87+,88+,89-,90-,100-,101+/m1/s1.

What are the key properties of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate?

[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate has a molecular weight of 2085.89 g/mol, XLogP of 11.38, 34 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptamethoxy-8,18-dioxo-11-(3,4,5-trimethoxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decamethoxy-9,15,28,35-tetraoxo-12-(3,4,5-trimethoxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(39),3,5,7,16,18,20,22,24,26,36(40),37-dodecaen-6-yl]oxy]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 122179175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).