[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate

C55H94N2O9 — CID 46886103

About [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate

[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate (PubChem CID 46886103) has the molecular formula C55H94N2O9 and a molecular weight of 927.36 g/mol. Its IUPAC name is [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate
• PubChem CID: 46886103
• Molecular Formula: C55H94N2O9
• Molecular Weight: 927.36 g/mol
• Exact Mass: 926.70
• IUPAC Name: [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate
• SMILES: CCCCCCCCCNC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)OC(=O)C(=O)NCCCCCCCCC)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C55H94N2O9/c1-12-14-16-18-20-22-24-34-56-45(59)37-46(60)64-43-28-30-52(8)41(50(43,4)5)27-32-53(9)42(52)36-40(63-38(3)58)47-39(26-31-54(47,53)10)55(11)33-29-44(65-55)51(6,7)66-49(62)48(61)57-35-25-23-21-19-17-15-13-2/h39-44,47H,12-37H2,1-11H3,(H,56,59)(H,57,61)/t39-,40+,41-,42+,43+,44+,47-,52-,53+,54+,55-/m0/s1
• InChIKey: IHVMGNPIFCYOLK-KOMHHTSBSA-N
• XLogP: 11.51
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.36
LogP ≤ 5	11.51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate?

The IUPAC name of [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate (CID 46886103) is [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate.

What is the SMILES notation for [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate?

The canonical SMILES for [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate is CCCCCCCCCNC(=O)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)OC(=O)C(=O)NCCCCCCCCC)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate?

The InChIKey is IHVMGNPIFCYOLK-KOMHHTSBSA-N. The full InChI is InChI=1S/C55H94N2O9/c1-12-14-16-18-20-22-24-34-56-45(59)37-46(60)64-43-28-30-52(8)41(50(43,4)5)27-32-53(9)42(52)36-40(63-38(3)58)47-39(26-31-54(47,53)10)55(11)33-29-44(65-55)51(6,7)66-49(62)48(61)57-35-25-23-21-19-17-15-13-2/h39-44,47H,12-37H2,1-11H3,(H,56,59)(H,57,61)/t39-,40+,41-,42+,43+,44+,47-,52-,53+,54+,55-/m0/s1.

What are the key properties of [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate?

[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate has a molecular weight of 927.36 g/mol, XLogP of 11.51, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-[(2S,5R)-2-methyl-5-[2-[2-(nonylamino)-2-oxoacetyl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(nonylamino)-3-oxopropanoate is sourced from PubChem (CID 46886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).