benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride

C49H70ClN3O10 — CID 169122339

About benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride

benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride (PubChem CID 169122339) has the molecular formula C49H70ClN3O10 and a molecular weight of 896.56 g/mol. Its IUPAC name is benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride
• PubChem CID: 169122339
• Molecular Formula: C49H70ClN3O10
• Molecular Weight: 896.56 g/mol
• Exact Mass: 895.47
• IUPAC Name: benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)[C@H](CCC(=O)OCc5ccccc5)NC(=O)[C@@H](N)CCC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.Cl
• InChI: InChI=1S/C49H69N3O10.ClH/c1-30(15-20-42(55)60-4)35-16-17-36-45-37(27-41(54)49(35,36)3)48(2)24-23-34(25-33(48)26-40(45)53)51-47(59)39(19-22-44(57)62-29-32-13-9-6-10-14-32)52-46(58)38(50)18-21-43(56)61-28-31-11-7-5-8-12-31;/h5-14,30,33-41,45,53-54H,15-29,50H2,1-4H3,(H,51,59)(H,52,58);1H/t30-,33+,34+,35-,36+,37+,38+,39+,40-,41+,45+,48+,49-;/m1./s1
• InChIKey: DDPKLRVKRLOLHU-HPVBVQENSA-N
• XLogP: 5.94
• TPSA: 203.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.56
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride?

The IUPAC name of benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride (CID 169122339) is benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride.

What is the SMILES notation for benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride?

The canonical SMILES for benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)[C@H](CCC(=O)OCc5ccccc5)NC(=O)[C@@H](N)CCC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.Cl.

What is the InChIKey of benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride?

The InChIKey is DDPKLRVKRLOLHU-HPVBVQENSA-N. The full InChI is InChI=1S/C49H69N3O10.ClH/c1-30(15-20-42(55)60-4)35-16-17-36-45-37(27-41(54)49(35,36)3)48(2)24-23-34(25-33(48)26-40(45)53)51-47(59)39(19-22-44(57)62-29-32-13-9-6-10-14-32)52-46(58)38(50)18-21-43(56)61-28-31-11-7-5-8-12-31;/h5-14,30,33-41,45,53-54H,15-29,50H2,1-4H3,(H,51,59)(H,52,58);1H/t30-,33+,34+,35-,36+,37+,38+,39+,40-,41+,45+,48+,49-;/m1./s1.

What are the key properties of benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride?

benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride has a molecular weight of 896.56 g/mol, XLogP of 5.94, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-amino-5-[[(2S)-1-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1,5-dioxo-5-phenylmethoxypentan-2-yl]amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 169122339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).