[(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

C33H56ClNO5 — CID 122596756

About [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate

[(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 122596756) has the molecular formula C33H56ClNO5 and a molecular weight of 582.27 g/mol. Its IUPAC name is [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 122596756
• Molecular Formula: C33H56ClNO5
• Molecular Weight: 582.27 g/mol
• Exact Mass: 581.38
• IUPAC Name: [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: CC[C@H]1C(O)C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CCC(CO)(CCl)CC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C33H56ClNO5/c1-5-23-27-18-22(37)8-11-32(27,4)26-9-12-31(3)24(6-7-25(31)28(26)29(23)38)21(2)10-17-40-30(39)35-15-13-33(19-34,20-36)14-16-35/h21-29,36-38H,5-20H2,1-4H3/t21-,22-,23-,24-,25+,26+,27?,28?,29?,31-,32?/m1/s1
• InChIKey: KTSDAEAOCLOKAE-TXHSRUBCSA-N
• XLogP: 6.09
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.27
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate (CID 122596756) is [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate is CC[C@H]1C(O)C2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)N4CCC(CO)(CCl)CC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is KTSDAEAOCLOKAE-TXHSRUBCSA-N. The full InChI is InChI=1S/C33H56ClNO5/c1-5-23-27-18-22(37)8-11-32(27,4)26-9-12-31(3)24(6-7-25(31)28(26)29(23)38)21(2)10-17-40-30(39)35-15-13-33(19-34,20-36)14-16-35/h21-29,36-38H,5-20H2,1-4H3/t21-,22-,23-,24-,25+,26+,27?,28?,29?,31-,32?/m1/s1.

What are the key properties of [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate?

[(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 582.27 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3R,6R,7R,9S,13R,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] 4-(chloromethyl)-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 122596756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).