[2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium

C72H120N4O12+2 — CID 11018719

About [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium

[2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 11018719) has the molecular formula C72H120N4O12+2 and a molecular weight of 1233.77 g/mol. Its IUPAC name is [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium
• PubChem CID: 11018719
• Molecular Formula: C72H120N4O12+2
• Molecular Weight: 1233.77 g/mol
• Exact Mass: 1232.89
• IUPAC Name: [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium
• SMILES: CO[C@H]1C[C@H]2[C@@H]([C@H](OC)C[C@@H]3C[C@H](OC(=O)NCc4cccc(CNC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](OC)[C@@H]5[C@@H]6C[C@H](OC)[C@]6(C)[C@@H]([C@H](C)CCCOC(=O)C[N+](C)(C)C)CC[C@@H]56)c4)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCOC(=O)C[N+](C)(C)C)[C@@]12C
• InChI: InChI=1S/C72H118N4O12/c1-45(20-18-32-85-63(77)43-75(7,8)9)53-24-26-55-65-57(39-61(83-15)71(53,55)5)69(3)30-28-51(35-49(69)37-59(65)81-13)87-67(79)73-41-47-22-17-23-48(34-47)42-74-68(80)88-52-29-31-70(4)50(36-52)38-60(82-14)66-56-27-25-54(72(56,6)62(84-16)40-58(66)70)46(2)21-19-33-86-64(78)44-76(10,11)12/h17,22-23,34,45-46,49-62,65-66H,18-21,24-33,35-44H2,1-16H3/p+2/t45-,46-,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61+,62+,65+,66+,69+,70+,71-,72-/m1/s1
• InChIKey: NRRLLHZLMUYWRX-GAIDRNCPSA-P
• XLogP: 12.02
• TPSA: 166.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.77
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium (CID 11018719) is [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium is CO[C@H]1C[C@H]2[C@@H]([C@H](OC)C[C@@H]3C[C@H](OC(=O)NCc4cccc(CNC(=O)O[C@@H]5CC[C@@]6(C)[C@@H](C5)C[C@@H](OC)[C@@H]5[C@@H]6C[C@H](OC)[C@]6(C)[C@@H]([C@H](C)CCCOC(=O)C[N+](C)(C)C)CC[C@@H]56)c4)CC[C@@]32C)[C@@H]2CC[C@H]([C@H](C)CCCOC(=O)C[N+](C)(C)C)[C@@]12C.

What is the InChIKey of [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium?

The InChIKey is NRRLLHZLMUYWRX-GAIDRNCPSA-P. The full InChI is InChI=1S/C72H118N4O12/c1-45(20-18-32-85-63(77)43-75(7,8)9)53-24-26-55-65-57(39-61(83-15)71(53,55)5)69(3)30-28-51(35-49(69)37-59(65)81-13)87-67(79)73-41-47-22-17-23-48(34-47)42-74-68(80)88-52-29-31-70(4)50(36-52)38-60(82-14)66-56-27-25-54(72(56,6)62(84-16)40-58(66)70)46(2)21-19-33-86-64(78)44-76(10,11)12/h17,22-23,34,45-46,49-62,65-66H,18-21,24-33,35-44H2,1-16H3/p+2/t45-,46-,49+,50+,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61+,62+,65+,66+,69+,70+,71-,72-/m1/s1.

What are the key properties of [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium?

[2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 1233.77 g/mol, XLogP of 12.02, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[[3-[[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethoxy-10,13-dimethyl-17-[(2R)-5-[2-(trimethylazaniumyl)acetyl]oxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-7,12-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 11018719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).