[3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

C65H100O24 — CID 85212655

About [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate

[3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (PubChem CID 85212655) has the molecular formula C65H100O24 and a molecular weight of 1265.49 g/mol. Its IUPAC name is [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• PubChem CID: 85212655
• Molecular Formula: C65H100O24
• Molecular Weight: 1265.49 g/mol
• Exact Mass: 1264.66
• IUPAC Name: [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate
• SMILES: COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)O)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(C)C(O)C(OC)C4O)C(C)O3)C(C)O2)C(C)O1
• InChI: InChI=1S/C65H100O24/c1-33-52(68)58(78-13)53(69)59(83-33)89-57-37(5)82-51(30-44(57)77-12)88-56-36(4)81-50(29-43(56)76-11)87-55-35(3)80-49(28-42(55)75-10)86-54-34(2)79-48(27-41(54)74-9)84-40-21-22-60(7)45-31-46(85-47(67)20-19-39-17-15-14-16-18-39)61(8)63(71,38(6)66)25-26-65(61,73)64(45,72)24-23-62(60,70)32-40/h14-20,23-24,33-38,40-46,48-59,66,68-73H,21-22,25-32H2,1-13H3
• InChIKey: PFSBSIISMROWEA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 306.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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 [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The IUPAC name of [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate (CID 85212655) is [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)O)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3CC(OC)C(OC4OC(C)C(O)C(OC)C4O)C(C)O3)C(C)O2)C(C)O1.

What is the InChIKey of [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

The InChIKey is PFSBSIISMROWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H100O24/c1-33-52(68)58(78-13)53(69)59(83-33)89-57-37(5)82-51(30-44(57)77-12)88-56-36(4)81-50(29-43(56)76-11)87-55-35(3)80-49(28-42(55)75-10)86-54-34(2)79-48(27-41(54)74-9)84-40-21-22-60(7)45-31-46(85-47(67)20-19-39-17-15-14-16-18-39)61(8)63(71,38(6)66)25-26-65(61,73)64(45,72)24-23-62(60,70)32-40/h14-20,23-24,33-38,40-46,48-59,66,68-73H,21-22,25-32H2,1-13H3.

What are the key properties of [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate?

[3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate has a molecular weight of 1265.49 g/mol, XLogP of 3.50, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[5-[5-[5-(3,5-dihydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 85212655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).