[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate

C45H66N2O12 — CID 170223961

About [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate (PubChem CID 170223961) has the molecular formula C45H66N2O12 and a molecular weight of 827.02 g/mol. Its IUPAC name is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
• PubChem CID: 170223961
• Molecular Formula: C45H66N2O12
• Molecular Weight: 827.02 g/mol
• Exact Mass: 826.46
• IUPAC Name: [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
• SMILES: COCCN(CCOC(=O)CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C(=O)OCC(=O)O[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C45H66N2O12/c1-30(48)34-15-16-35-33-14-13-32-25-43(4,19-20-44(32,5)36(33)17-18-45(34,35)6)59-39(51)29-56-40(52)42(2,3)58-38(50)27-47(21-23-54-7)22-24-55-37(49)26-46-41(53)57-28-31-11-9-8-10-12-31/h8-12,32-36H,13-29H2,1-7H3,(H,46,53)/t32-,33-,34+,35-,36-,43+,44-,45+/m0/s1
• InChIKey: ZSUXEAQFQHKGAE-MMJFNSNTSA-N
• XLogP: 5.82
• TPSA: 173.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.02
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate?

The IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate (CID 170223961) is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate.

What is the SMILES notation for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate?

The canonical SMILES for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate is COCCN(CCOC(=O)CNC(=O)OCc1ccccc1)CC(=O)OC(C)(C)C(=O)OCC(=O)O[C@]1(C)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate?

The InChIKey is ZSUXEAQFQHKGAE-MMJFNSNTSA-N. The full InChI is InChI=1S/C45H66N2O12/c1-30(48)34-15-16-35-33-14-13-32-25-43(4,19-20-44(32,5)36(33)17-18-45(34,35)6)59-39(51)29-56-40(52)42(2,3)58-38(50)27-47(21-23-54-7)22-24-55-37(49)26-46-41(53)57-28-31-11-9-8-10-12-31/h8-12,32-36H,13-29H2,1-7H3,(H,46,53)/t32-,33-,34+,35-,36-,43+,44-,45+/m0/s1.

What are the key properties of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate?

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate has a molecular weight of 827.02 g/mol, XLogP of 5.82, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate is sourced from PubChem (CID 170223961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).