1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C46H74O18 — CID 163084792

About 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163084792) has the molecular formula C46H74O18 and a molecular weight of 915.08 g/mol. Its IUPAC name is 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 163084792
• Molecular Formula: C46H74O18
• Molecular Weight: 915.08 g/mol
• Exact Mass: 914.49
• IUPAC Name: 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COC1CC(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(O)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1O
• InChI: InChI=1S/C46H74O18/c1-21-38(52)31(56-8)19-37(57-21)64-41-24(4)60-36(18-30(41)50)63-40-23(3)59-35(17-29(40)49)62-39-22(2)58-34(16-28(39)48)61-27-10-11-42(6)26(15-27)9-12-45(54)32(42)20-33(51)43(7)44(53,25(5)47)13-14-46(43,45)55/h9,21-24,27-41,48-55H,10-20H2,1-8H3
• InChIKey: FORLSKLHKCAOBW-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 261.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.08
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 163084792) is 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is COC1CC(OC2C(O)CC(OC3C(O)CC(OC4C(O)CC(OC5CCC6(C)C(=CCC7(O)C6CC(O)C6(C)C(O)(C(C)=O)CCC76O)C5)OC4C)OC3C)OC2C)OC(C)C1O.

What is the InChIKey of 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is FORLSKLHKCAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O18/c1-21-38(52)31(56-8)19-37(57-21)64-41-24(4)60-36(18-30(41)50)63-40-23(3)59-35(17-29(40)49)62-39-22(2)58-34(16-28(39)48)61-27-10-11-42(6)26(15-27)9-12-45(54)32(42)20-33(51)43(7)44(53,25(5)47)13-14-46(43,45)55/h9,21-24,27-41,48-55H,10-20H2,1-8H3.

What are the key properties of 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?

1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 915.08 g/mol, XLogP of 1.01, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8,12,14,17-tetrahydroxy-3-[4-hydroxy-5-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).