[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate

C33H57NO6 — CID 145165088

About [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate

[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 145165088) has the molecular formula C33H57NO6 and a molecular weight of 563.82 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 145165088
• Molecular Formula: C33H57NO6
• Molecular Weight: 563.82 g/mol
• Exact Mass: 563.42
• IUPAC Name: [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)C([C@H](C)CCOC(=O)N4CCC(CO)(CO)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C33H57NO6/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)34-15-13-33(19-35,20-36)14-16-34/h21-29,35-38H,5-20H2,1-4H3/t21-,22-,23-,24?,25+,26?,27+,28+,29-,31-,32-/m1/s1
• InChIKey: WCQKNTLLKJBKJX-KBKXVNLMSA-N
• XLogP: 4.84
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate (CID 145165088) is [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate is CC[C@H]1[C@@H](O)[C@@H]2C(CC[C@]3(C)C([C@H](C)CCOC(=O)N4CCC(CO)(CO)CC4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is WCQKNTLLKJBKJX-KBKXVNLMSA-N. The full InChI is InChI=1S/C33H57NO6/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)34-15-13-33(19-35,20-36)14-16-34/h21-29,35-38H,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,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate?

[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 563.82 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,14S)-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] 4,4-bis(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 145165088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).