[17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

C60H96O22 — CID 85194565

About [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate

[17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (PubChem CID 85194565) has the molecular formula C60H96O22 and a molecular weight of 1169.41 g/mol. Its IUPAC name is [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• PubChem CID: 85194565
• Molecular Formula: C60H96O22
• Molecular Weight: 1169.41 g/mol
• Exact Mass: 1168.64
• IUPAC Name: [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1CC2C3(C)CCC(OC4CC(O)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CC3=CCC2(O)C2(O)CC(O)C(C(C)=O)C12C
• InChI: InChI=1S/C60H96O22/c1-15-28(2)56(65)78-44-26-43-57(9)18-17-36(20-35(57)16-19-59(43,66)60(67)27-38(63)50(29(3)61)58(44,60)10)77-45-21-37(62)52(31(5)73-45)79-47-23-40(69-12)54(32(6)74-47)81-49-25-42(71-14)55(34(8)76-49)82-48-24-41(70-13)53(33(7)75-48)80-46-22-39(68-11)51(64)30(4)72-46/h15-16,30-34,36-55,62-64,66-67H,17-27H2,1-14H3
• InChIKey: YMNNATMABXASDK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 273.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.41
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The IUPAC name of [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate (CID 85194565) is [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The canonical SMILES for [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC2C3(C)CCC(OC4CC(O)C(OC5CC(OC)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(O)C(C)O8)C(C)O7)C(C)O6)C(C)O5)C(C)O4)CC3=CCC2(O)C2(O)CC(O)C(C(C)=O)C12C.

What is the InChIKey of [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

The InChIKey is YMNNATMABXASDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H96O22/c1-15-28(2)56(65)78-44-26-43-57(9)18-17-36(20-35(57)16-19-59(43,66)60(67)27-38(63)50(29(3)61)58(44,60)10)77-45-21-37(62)52(31(5)73-45)79-47-23-40(69-12)54(32(6)74-47)81-49-25-42(71-14)55(34(8)76-49)82-48-24-41(70-13)53(33(7)75-48)80-46-22-39(68-11)51(64)30(4)72-46/h15-16,30-34,36-55,62-64,66-67H,17-27H2,1-14H3.

What are the key properties of [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate?

[17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate has a molecular weight of 1169.41 g/mol, XLogP of 4.23, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [17-acetyl-8,14,16-trihydroxy-3-[4-hydroxy-5-[5-[5-[5-(5-hydroxy-4-methoxy-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-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 85194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).