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

C70H106O30 — CID 73047365

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

[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (PubChem CID 73047365) has the molecular formula C70H106O30 and a molecular weight of 1427.59 g/mol. Its IUPAC name is [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• PubChem CID: 73047365
• Molecular Formula: C70H106O30
• Molecular Weight: 1427.59 g/mol
• Exact Mass: 1426.68
• IUPAC Name: [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES: COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=Cc3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3CC(OC)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)O3)C(OC)C2O)C(C)O1
• InChI: InChI=1S/C70H106O30/c1-32-58(40(84-8)26-48(89-32)93-39-20-21-66(6)38(25-39)19-22-69(82)45(66)29-46(96-47(73)18-17-37-15-13-12-14-16-37)67(7)68(81,36(5)72)23-24-70(67,69)83)97-49-27-41(85-9)60(34(3)90-49)100-65-57(80)62(87-11)61(35(4)92-65)98-50-28-42(86-10)59(33(2)91-50)99-64-56(79)54(77)52(75)44(95-64)31-88-63-55(78)53(76)51(74)43(30-71)94-63/h12-19,32-35,39-46,48-65,71,74-83H,20-31H2,1-11H3
• InChIKey: VBSFGTFDWOZVGT-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 413.58 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.59
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The IUPAC name of [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (CID 73047365) is [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

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

The canonical SMILES for [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)C=Cc3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(OC3CC(OC)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(C)O3)C(OC)C2O)C(C)O1.

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

The InChIKey is VBSFGTFDWOZVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106O30/c1-32-58(40(84-8)26-48(89-32)93-39-20-21-66(6)38(25-39)19-22-69(82)45(66)29-46(96-47(73)18-17-37-15-13-12-14-16-37)67(7)68(81,36(5)72)23-24-70(67,69)83)97-49-27-41(85-9)60(34(3)90-49)100-65-57(80)62(87-11)61(35(4)92-65)98-50-28-42(86-10)59(33(2)91-50)99-64-56(79)54(77)52(75)44(95-64)31-88-63-55(78)53(76)51(74)43(30-71)94-63/h12-19,32-35,39-46,48-65,71,74-83H,20-31H2,1-11H3.

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

[17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate has a molecular weight of 1427.59 g/mol, XLogP of -0.15, 22 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 73047365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).