2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C35H57NO8 — CID 170254854

About 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 170254854) has the molecular formula C35H57NO8 and a molecular weight of 619.84 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 170254854
• Molecular Formula: C35H57NO8
• Molecular Weight: 619.84 g/mol
• Exact Mass: 619.41
• IUPAC Name: 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OC(C)(C)C1CCNCC1)[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OCO)[C@]12C
• InChI: InChI=1S/C35H57NO8/c1-22(6-9-31(40)44-33(2,3)23-11-14-36-15-12-23)26-7-8-27-32-28(18-30(43-21-39)35(26,27)5)34(4)13-10-25(41-19-37)16-24(34)17-29(32)42-20-38/h19-20,22-30,32,36,39H,6-18,21H2,1-5H3/t22-,24+,25?,26-,27+,28+,29?,30?,32+,34+,35-/m1/s1
• InChIKey: CLBGSAPZLVYQQW-BYRBYISNSA-N
• XLogP: 5.02
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.84
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 170254854) is 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC(C)(C)C1CCNCC1)[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OCO)[C@]12C.

What is the InChIKey of 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is CLBGSAPZLVYQQW-BYRBYISNSA-N. The full InChI is InChI=1S/C35H57NO8/c1-22(6-9-31(40)44-33(2,3)23-11-14-36-15-12-23)26-7-8-27-32-28(18-30(43-21-39)35(26,27)5)34(4)13-10-25(41-19-37)16-24(34)17-29(32)42-20-38/h19-20,22-30,32,36,39H,6-18,21H2,1-5H3/t22-,24+,25?,26-,27+,28+,29?,30?,32+,34+,35-/m1/s1.

What are the key properties of 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 619.84 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-12-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 170254854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).