(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol

C45H34O16 — CID 102228987

About (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol

(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol (PubChem CID 102228987) has the molecular formula C45H34O16 and a molecular weight of 830.75 g/mol. Its IUPAC name is (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol.

Molecular Properties

• Compound Name: (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
• PubChem CID: 102228987
• Molecular Formula: C45H34O16
• Molecular Weight: 830.75 g/mol
• Exact Mass: 830.18
• IUPAC Name: (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
• SMILES: Oc1ccc(C2Oc3c(c(O)cc4c3C3c5c(O)cc6c(c5O[C@](c5ccc(O)c(O)c5)(O4)[C@H]3O)C3c4c(O)cc(O)cc4O[C@](c4ccc(O)cc4)(O6)[C@H]3O)C[C@H]2O)cc1
• InChI: InChI=1S/C45H34O16/c46-20-6-1-17(2-7-20)39-29(54)14-23-25(50)15-31-35(40(23)57-39)38-34-28(53)16-32-36(41(34)61-45(60-31,43(38)56)19-5-10-24(49)26(51)11-19)37-33-27(52)12-22(48)13-30(33)58-44(59-32,42(37)55)18-3-8-21(47)9-4-18/h1-13,15-16,29,37-39,42-43,46-56H,14H2/t29-,37?,38?,39?,42+,43+,44-,45+/m1/s1
• InChIKey: YGKDPBLYDBVZMO-GQVPKHNRSA-N
• XLogP: 4.63
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.75
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol?

The IUPAC name of (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol (CID 102228987) is (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol.

What is the SMILES notation for (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol?

The canonical SMILES for (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol is Oc1ccc(C2Oc3c(c(O)cc4c3C3c5c(O)cc6c(c5O[C@](c5ccc(O)c(O)c5)(O4)[C@H]3O)C3c4c(O)cc(O)cc4O[C@](c4ccc(O)cc4)(O6)[C@H]3O)C[C@H]2O)cc1.

What is the InChIKey of (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol?

The InChIKey is YGKDPBLYDBVZMO-GQVPKHNRSA-N. The full InChI is InChI=1S/C45H34O16/c46-20-6-1-17(2-7-20)39-29(54)14-23-25(50)15-31-35(40(23)57-39)38-34-28(53)16-32-36(41(34)61-45(60-31,43(38)56)19-5-10-24(49)26(51)11-19)37-33-27(52)12-22(48)13-30(33)58-44(59-32,42(37)55)18-3-8-21(47)9-4-18/h1-13,15-16,29,37-39,42-43,46-56H,14H2/t29-,37?,38?,39?,42+,43+,44-,45+/m1/s1.

What are the key properties of (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol?

(7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol has a molecular weight of 830.75 g/mol, XLogP of 4.63, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,19S,26R,31S,32S)-19-(3,4-dihydroxyphenyl)-7,27-bis(4-hydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol is sourced from PubChem (CID 102228987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).