[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate

C75H52O48 — CID 163105030

About [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate

[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 163105030) has the molecular formula C75H52O48 and a molecular weight of 1721.19 g/mol. Its IUPAC name is [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 163105030
• Molecular Formula: C75H52O48
• Molecular Weight: 1721.19 g/mol
• Exact Mass: 1720.16
• IUPAC Name: [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1OC2=O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]1O
• InChI: InChI=1S/C75H52O48/c76-13-38(62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-30(82)47(91)53(97)40(19)42-21(71(108)118-61)9-32(84)49(93)55(42)99)116-73(110)23-11-34(86)51(95)57(101)59(23)115-37-12-24-60(58(102)52(37)96)114-36-6-18(5-29(81)46(36)90)68(105)123-75-65(122-74(24)111)64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75)15-113-70(107)20-8-31(83)48(92)54(98)41(20)43-22(72(109)120-63)10-33(85)50(94)56(43)100/h1-13,35,38-39,61-65,75,77-102H,14-15H2/t35-,38+,39-,61-,62-,63-,64-,65-,75-/m0/s1
• InChIKey: MHDPFGPUYOKRAH-XKVCDESFSA-N
• XLogP: 2.99
• TPSA: 807.44 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 48
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.19
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate (CID 163105030) is [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate is O=C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1OC2=O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]1O.

What is the InChIKey of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is MHDPFGPUYOKRAH-XKVCDESFSA-N. The full InChI is InChI=1S/C75H52O48/c76-13-38(62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-69(106)19-7-30(82)47(91)53(97)40(19)42-21(71(108)118-61)9-32(84)49(93)55(42)99)116-73(110)23-11-34(86)51(95)57(101)59(23)115-37-12-24-60(58(102)52(37)96)114-36-6-18(5-29(81)46(36)90)68(105)123-75-65(122-74(24)111)64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75)15-113-70(107)20-8-31(83)48(92)54(98)41(20)43-22(72(109)120-63)10-33(85)50(94)56(43)100/h1-13,35,38-39,61-65,75,77-102H,14-15H2/t35-,38+,39-,61-,62-,63-,64-,65-,75-/m0/s1.

What are the key properties of [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate?

[(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 1721.19 g/mol, XLogP of 2.99, 11 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11S,12S,13S,31S,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163105030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).