3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione

C77H130O20 — CID 163104554

About 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione

3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione (PubChem CID 163104554) has the molecular formula C77H130O20 and a molecular weight of 1375.87 g/mol. Its IUPAC name is 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione.

Molecular Properties

• Compound Name: 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione
• PubChem CID: 163104554
• Molecular Formula: C77H130O20
• Molecular Weight: 1375.87 g/mol
• Exact Mass: 1374.92
• IUPAC Name: 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione
• SMILES: COC1CC(C)OC(CCC(C)C(O)C(C)C2OC(=O)C=CC(C)=CCC(O)CC3C=CCC(CC(OC)C(C)C(O)CC(O)C(C)C(C(C)C(O)C(C)CCC4CC(O)CC(C)O4)OC(=O)C=CC(C)=CCC(O)CC4=CCCC(CC(OC)C(C)C(O)CC(O)C2C)O4)O3)C1
• InChI: InChI=1S/C77H130O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18-19,22-25,32-33,46-58,60-71,74-84,87-88H,17,20-21,26-31,34-43H2,1-15H3
• InChIKey: JHJBENWDNPVGHA-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 299.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.87
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The IUPAC name of 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione (CID 163104554) is 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione.

What is the SMILES notation for 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The canonical SMILES for 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione is COC1CC(C)OC(CCC(C)C(O)C(C)C2OC(=O)C=CC(C)=CCC(O)CC3C=CCC(CC(OC)C(C)C(O)CC(O)C(C)C(C(C)C(O)C(C)CCC4CC(O)CC(C)O4)OC(=O)C=CC(C)=CCC(O)CC4=CCCC(CC(OC)C(C)C(O)CC(O)C2C)O4)O3)C1.

What is the InChIKey of 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

The InChIKey is JHJBENWDNPVGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H130O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18-19,22-25,32-33,46-58,60-71,74-84,87-88H,17,20-21,26-31,34-43H2,1-15H3.

What are the key properties of 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione?

3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione has a molecular weight of 1375.87 g/mol, XLogP of 9.80, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,13,15,25,35,37-hexahydroxy-11-[3-hydroxy-6-(4-hydroxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-33-[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione is sourced from PubChem (CID 163104554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).