[8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

C67H110O28 — CID 85271622

About [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

[8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (PubChem CID 85271622) has the molecular formula C67H110O28 and a molecular weight of 1363.59 g/mol. Its IUPAC name is [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• PubChem CID: 85271622
• Molecular Formula: C67H110O28
• Molecular Weight: 1363.59 g/mol
• Exact Mass: 1362.72
• IUPAC Name: [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1CC2C3(C)CCC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7OC(C)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(OC)C7O)C(C)O6)C(C)O5)C(C)O4)CC3=CCC2(O)C2(O)CCC(O)(C(C)O)C12C
• InChI: InChI=1S/C67H110O28/c1-16-30(2)60(74)90-45-28-44-63(9)19-18-38(23-37(63)17-20-66(44,76)67(77)22-21-65(75,36(8)69)64(45,67)10)88-46-24-39(78-11)54(31(3)83-46)91-47-25-40(79-12)55(32(4)84-47)92-48-26-41(80-13)57(34(6)85-48)95-62-53(73)59(82-15)58(35(7)87-62)93-49-27-42(81-14)56(33(5)86-49)94-61-52(72)51(71)50(70)43(29-68)89-61/h16-17,31-36,38-59,61-62,68-73,75-77H,18-29H2,1-15H3
• InChIKey: DGSNQWVYGZZACH-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 365.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.59
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The IUPAC name of [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (CID 85271622) is [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The canonical SMILES for [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC2C3(C)CCC(OC4CC(OC)C(OC5CC(OC)C(OC6CC(OC)C(OC7OC(C)C(OC8CC(OC)C(OC9OC(CO)C(O)C(O)C9O)C(C)O8)C(OC)C7O)C(C)O6)C(C)O5)C(C)O4)CC3=CCC2(O)C2(O)CCC(O)(C(C)O)C12C.

What is the InChIKey of [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The InChIKey is DGSNQWVYGZZACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H110O28/c1-16-30(2)60(74)90-45-28-44-63(9)19-18-38(23-37(63)17-20-66(44,76)67(77)22-21-65(75,36(8)69)64(45,67)10)88-46-24-39(78-11)54(31(3)83-46)91-47-25-40(79-12)55(32(4)84-47)92-48-26-41(80-13)57(34(6)85-48)95-62-53(73)59(82-15)58(35(7)87-62)93-49-27-42(81-14)56(33(5)86-49)94-61-52(72)51(71)50(70)43(29-68)89-61/h16-17,31-36,38-59,61-62,68-73,75-77H,18-29H2,1-15H3.

What are the key properties of [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

[8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate has a molecular weight of 1363.59 g/mol, XLogP of 1.61, 21 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 85271622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).