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

C37H62N2O4 — CID 21126274

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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate (PubChem CID 21126274) has the molecular formula C37H62N2O4 and a molecular weight of 598.91 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
• PubChem CID: 21126274
• Molecular Formula: C37H62N2O4
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.47
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CCCCC3)[C@@H]4OC(=O)CCC)[C@@]2(C)C[C@@H]1N1CCCCC1
• InChI: InChI=1S/C37H62N2O4/c1-5-13-33(40)42-32-23-26-15-16-27-28(37(26,4)25-31(32)39-21-11-8-12-22-39)17-18-36(3)29(27)24-30(38-19-9-7-10-20-38)35(36)43-34(41)14-6-2/h26-32,35H,5-25H2,1-4H3/t26-,27+,28-,29-,30-,31-,32-,35-,36-,37-/m0/s1
• InChIKey: XOWBGOAEUITXMI-VVNHRBFVSA-N
• XLogP: 7.38
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate (CID 21126274) is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate.

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

The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate is CCCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3CCCCC3)[C@@H]4OC(=O)CCC)[C@@]2(C)C[C@@H]1N1CCCCC1.

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

The InChIKey is XOWBGOAEUITXMI-VVNHRBFVSA-N. The full InChI is InChI=1S/C37H62N2O4/c1-5-13-33(40)42-32-23-26-15-16-27-28(37(26,4)25-31(32)39-21-11-8-12-22-39)17-18-36(3)29(27)24-30(38-19-9-7-10-20-38)35(36)43-34(41)14-6-2/h26-32,35H,5-25H2,1-4H3/t26-,27+,28-,29-,30-,31-,32-,35-,36-,37-/m0/s1.

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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate has a molecular weight of 598.91 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-butanoyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate is sourced from PubChem (CID 21126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).