4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate

C34H57NO6 — CID 122596576

About 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate

4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate (PubChem CID 122596576) has the molecular formula C34H57NO6 and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate
• PubChem CID: 122596576
• Molecular Formula: C34H57NO6
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.42
• IUPAC Name: 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)C5C[C@H](O)CCC5(C)[C@H]4CCC23C)CC1
• InChI: InChI=1S/C34H57NO6/c1-6-24-28-20-23(36)10-15-34(28,5)27-11-16-33(4)25(8-9-26(33)29(27)30(24)37)21(3)14-19-41-32(39)35-17-12-22(13-18-35)31(38)40-7-2/h21-30,36-37H,6-20H2,1-5H3/t21-,23-,24-,25-,26+,27+,28?,29+,30-,33?,34?/m1/s1
• InChIKey: UOBPSHPNVCCVAL-VVPLFSLCSA-N
• XLogP: 6.05
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate (CID 122596576) is 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate is CCOC(=O)C1CCN(C(=O)OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)[C@H](CC)C5C[C@H](O)CCC5(C)[C@H]4CCC23C)CC1.

What is the InChIKey of 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate?

The InChIKey is UOBPSHPNVCCVAL-VVPLFSLCSA-N. The full InChI is InChI=1S/C34H57NO6/c1-6-24-28-20-23(36)10-15-34(28,5)27-11-16-33(4)25(8-9-26(33)29(27)30(24)37)21(3)14-19-41-32(39)35-17-12-22(13-18-35)31(38)40-7-2/h21-30,36-37H,6-20H2,1-5H3/t21-,23-,24-,25-,26+,27+,28?,29+,30-,33?,34?/m1/s1.

What are the key properties of 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate?

4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate has a molecular weight of 575.83 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 1-O-[(3R)-3-[(3R,6R,7R,8S,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 122596576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).