methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C54H80FN3O5 — CID 143390660

About methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 143390660) has the molecular formula C54H80FN3O5 and a molecular weight of 870.25 g/mol. Its IUPAC name is methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 143390660
• Molecular Formula: C54H80FN3O5
• Molecular Weight: 870.25 g/mol
• Exact Mass: 869.61
• IUPAC Name: methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CC[C@H]2C3C(OF)CC4CC(OCCN(C)c5ccc(C6CC7(C)[C@@H](CCC7(C)N)C7CCC8=CC(=O)CCC8=C67)cc5)CCC4(C)[C@H]3C[C@H](CN)C12C
• InChI: InChI=1S/C54H80FN3O5/c1-32(8-19-48(60)61-7)43-17-18-45-50-46(28-36(31-56)54(43,45)5)51(2)22-20-39(27-35(51)29-47(50)63-55)62-25-24-58(6)37-12-9-33(10-13-37)42-30-52(3)44(21-23-53(52,4)57)41-15-11-34-26-38(59)14-16-40(34)49(41)42/h9-10,12-13,26,32,35-36,39,41-47,50H,8,11,14-25,27-31,56-57H2,1-7H3/t32?,35?,36-,39?,41?,42?,43?,44+,45+,46+,47?,50?,51?,52?,53?,54?/m1/s1
• InChIKey: NQUDJVMJHUBYDS-HRDLUSKSSA-N
• XLogP: 10.44
• TPSA: 117.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.25
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 143390660) is methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CC[C@H]2C3C(OF)CC4CC(OCCN(C)c5ccc(C6CC7(C)[C@@H](CCC7(C)N)C7CCC8=CC(=O)CCC8=C67)cc5)CCC4(C)[C@H]3C[C@H](CN)C12C.

What is the InChIKey of methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is NQUDJVMJHUBYDS-HRDLUSKSSA-N. The full InChI is InChI=1S/C54H80FN3O5/c1-32(8-19-48(60)61-7)43-17-18-45-50-46(28-36(31-56)54(43,45)5)51(2)22-20-39(27-35(51)29-47(50)63-55)62-25-24-58(6)37-12-9-33(10-13-37)42-30-52(3)44(21-23-53(52,4)57)41-15-11-34-26-38(59)14-16-40(34)49(41)42/h9-10,12-13,26,32,35-36,39,41-47,50H,8,11,14-25,27-31,56-57H2,1-7H3/t32?,35?,36-,39?,41?,42?,43?,44+,45+,46+,47?,50?,51?,52?,53?,54?/m1/s1.

What are the key properties of methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 870.25 g/mol, XLogP of 10.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(7R,9S,12S,14S)-3-[2-[4-[(14S)-17-amino-13,17-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-12-(aminomethyl)-7-fluorooxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 143390660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).