2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C43H77N3O8P+ — CID 18652141

About 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 18652141) has the molecular formula C43H77N3O8P+ and a molecular weight of 795.08 g/mol. Its IUPAC name is 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 18652141
• Molecular Formula: C43H77N3O8P+
• Molecular Weight: 795.08 g/mol
• Exact Mass: 794.54
• IUPAC Name: 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)N(CC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC)C(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C43H76N3O8P/c1-13-32(29(2)3)15-14-31(6)37-18-19-38-36-17-16-33-26-34(20-22-42(33,7)39(36)21-23-43(37,38)8)54-41(48)45(30(4)5)27-35(53-40(47)44-9)28-52-55(49,50)51-25-24-46(10,11)12/h14-16,29-32,34-39H,13,17-28H2,1-12H3,(H-,44,47,49,50)/p+1/b15-14+/t31-,32-,34+,35?,36?,37-,38?,39?,42+,43-/m1/s1
• InChIKey: POBGKICLZHJAKO-LGZXVTCWSA-O
• XLogP: 9.22
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.08
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 18652141) is 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)N(CC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)NC)C(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is POBGKICLZHJAKO-LGZXVTCWSA-O. The full InChI is InChI=1S/C43H76N3O8P/c1-13-32(29(2)3)15-14-31(6)37-18-19-38-36-17-16-33-26-34(20-22-42(33,7)39(36)21-23-43(37,38)8)54-41(48)45(30(4)5)27-35(53-40(47)44-9)28-52-55(49,50)51-25-24-46(10,11)12/h14-16,29-32,34-39H,13,17-28H2,1-12H3,(H-,44,47,49,50)/p+1/b15-14+/t31-,32-,34+,35?,36?,37-,38?,39?,42+,43-/m1/s1.

What are the key properties of 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 795.08 g/mol, XLogP of 9.22, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl-propan-2-ylamino]-2-(methylcarbamoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18652141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).