ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride

C36H58Cl2N2O9 — CID 110180324

About ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride

ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride (PubChem CID 110180324) has the molecular formula C36H58Cl2N2O9 and a molecular weight of 733.77 g/mol. Its IUPAC name is ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride.

Molecular Properties

• Compound Name: ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride
• PubChem CID: 110180324
• Molecular Formula: C36H58Cl2N2O9
• Molecular Weight: 733.77 g/mol
• Exact Mass: 732.35
• IUPAC Name: ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride
• SMILES: CC12CCC3C(CCC4(O)CC(OC(=O)CC[NH+]5CC[NH+](CCCO)CC5)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1.CCO.[Cl-].[Cl-]
• InChI: InChI=1S/C34H50N2O8.C2H6O.2ClH/c1-31-10-6-27-28(34(31,42)13-8-26(31)24-3-4-29(39)43-22-24)7-12-33(41)21-25(5-11-32(27,33)23-38)44-30(40)9-15-36-18-16-35(17-19-36)14-2-20-37;1-2-3;;/h3-4,22-23,25-28,37,41-42H,2,5-21H2,1H3;3H,2H2,1H3;2*1H
• InChIKey: BFUKLBOOJZDNQI-UHFFFAOYSA-N
• XLogP: -6.35
• TPSA: 163.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.77
LogP ≤ 5	-6.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride?

The IUPAC name of ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride (CID 110180324) is ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride.

What is the SMILES notation for ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride?

The canonical SMILES for ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride is CC12CCC3C(CCC4(O)CC(OC(=O)CC[NH+]5CC[NH+](CCCO)CC5)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1.CCO.[Cl-].[Cl-].

What is the InChIKey of ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride?

The InChIKey is BFUKLBOOJZDNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O8.C2H6O.2ClH/c1-31-10-6-27-28(34(31,42)13-8-26(31)24-3-4-29(39)43-22-24)7-12-33(41)21-25(5-11-32(27,33)23-38)44-30(40)9-15-36-18-16-35(17-19-36)14-2-20-37;1-2-3;;/h3-4,22-23,25-28,37,41-42H,2,5-21H2,1H3;3H,2H2,1H3;2*1H.

What are the key properties of ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride?

ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride has a molecular weight of 733.77 g/mol, XLogP of -6.35, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;[10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-(3-hydroxypropyl)piperazine-1,4-diium-1-yl]propanoate;dichloride is sourced from PubChem (CID 110180324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).