(1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone

C78H92O30 — CID 163056208

About (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone

(1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone (PubChem CID 163056208) has the molecular formula C78H92O30 and a molecular weight of 1509.56 g/mol. Its IUPAC name is (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone.

Molecular Properties

• Compound Name: (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone
• PubChem CID: 163056208
• Molecular Formula: C78H92O30
• Molecular Weight: 1509.56 g/mol
• Exact Mass: 1508.57
• IUPAC Name: (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone
• SMILES: C/C1=C\C=C\[C@]2(C)C=C(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)C[C@@]23OC(=O)C(=C(O)/C=C/[C@]2(C)C=C(CO)[C@@H](C)C[C@@]24OC(=O)C(=C(O)/C(C)=C/C=C/[C@]2(C)C=C(CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](C)C[C@@]25OC(=O)C(=C(O)/C=C/[C@]2(C)C=C(CO)[C@H](C)C[C@@]26OC(=O)C(=C1O)C6=O)C5=O)C4=O)C3=O
• InChI: InChI=1S/C78H92O30/c1-35-13-11-17-71(7)27-43(33-101-69-59(91)57(89)55(87)47(31-81)103-69)39(5)23-75(71)61(93)49(65(97)105-75)46(84)16-20-74(10)26-42(30-80)38(4)22-78(74)64(96)52(68(100)108-78)54(86)36(2)14-12-18-72(8)28-44(34-102-70-60(92)58(90)56(88)48(32-82)104-70)40(6)24-76(72)62(94)50(66(98)106-76)45(83)15-19-73(9)25-41(29-79)37(3)21-77(73)63(95)51(53(35)85)67(99)107-77/h11-20,25-28,37-40,47-48,55-60,69-70,79-92H,21-24,29-34H2,1-10H3/b17-11+,18-12+,19-15+,20-16+,35-13+,36-14+,49-46?,50-45?,53-51?,54-52?/t37-,38+,39+,40-,47-,48-,55-,56-,57+,58+,59-,60-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-/m0/s1
• InChIKey: APTRDZMNCUJIMJ-PGJSQAJCSA-N
• XLogP: 2.33
• TPSA: 493.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone?

The IUPAC name of (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone (CID 163056208) is (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone.

What is the SMILES notation for (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone?

The canonical SMILES for (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone is C/C1=C\C=C\[C@]2(C)C=C(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](C)C[C@@]23OC(=O)C(=C(O)/C=C/[C@]2(C)C=C(CO)[C@@H](C)C[C@@]24OC(=O)C(=C(O)/C(C)=C/C=C/[C@]2(C)C=C(CO[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](C)C[C@@]25OC(=O)C(=C(O)/C=C/[C@]2(C)C=C(CO)[C@H](C)C[C@@]26OC(=O)C(=C1O)C6=O)C5=O)C4=O)C3=O.

What is the InChIKey of (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone?

The InChIKey is APTRDZMNCUJIMJ-PGJSQAJCSA-N. The full InChI is InChI=1S/C78H92O30/c1-35-13-11-17-71(7)27-43(33-101-69-59(91)57(89)55(87)47(31-81)103-69)39(5)23-75(71)61(93)49(65(97)105-75)46(84)16-20-74(10)26-42(30-80)38(4)22-78(74)64(96)52(68(100)108-78)54(86)36(2)14-12-18-72(8)28-44(34-102-70-60(92)58(90)56(88)48(32-82)104-70)40(6)24-76(72)62(94)50(66(98)106-76)45(83)15-19-73(9)25-41(29-79)37(3)21-77(73)63(95)51(53(35)85)67(99)107-77/h11-20,25-28,37-40,47-48,55-60,69-70,79-92H,21-24,29-34H2,1-10H3/b17-11+,18-12+,19-15+,20-16+,35-13+,36-14+,49-46?,50-45?,53-51?,54-52?/t37-,38+,39+,40-,47-,48-,55-,56-,57+,58+,59-,60-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-/m0/s1.

What are the key properties of (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone?

(1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone has a molecular weight of 1509.56 g/mol, XLogP of 2.33, 10 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone is sourced from PubChem (CID 163056208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).