[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C59H79N5O10 — CID 88948465

About [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 88948465) has the molecular formula C59H79N5O10 and a molecular weight of 1018.31 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 88948465
• Molecular Formula: C59H79N5O10
• Molecular Weight: 1018.31 g/mol
• Exact Mass: 1017.58
• IUPAC Name: [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)CCC[C@@H](C)C1CCC2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](Cc5ccccc5)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C59H79N5O10/c1-39(2)11-9-12-40(3)49-25-26-50-48-24-17-43-36-47(29-31-58(43,4)51(48)30-32-59(49,50)5)72-34-10-33-60-53(65)27-28-54(66)63-52(35-41-13-7-6-8-14-41)56(68)61-37-55(67)62-44-18-15-42(16-19-44)38-73-57(69)74-46-22-20-45(21-23-46)64(70)71/h6-8,13-23,39-40,47-52H,9-12,24-38H2,1-5H3,(H,60,65)(H,61,68)(H,62,67)(H,63,66)/t40-,47+,48+,49?,50?,51?,52+,58+,59-/m1/s1
• InChIKey: SRQKIERHAUPZEJ-DDWWEOQASA-N
• XLogP: 10.81
• TPSA: 204.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.31
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 88948465) is [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)CCC[C@@H](C)C1CCC2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](Cc5ccccc5)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is SRQKIERHAUPZEJ-DDWWEOQASA-N. The full InChI is InChI=1S/C59H79N5O10/c1-39(2)11-9-12-40(3)49-25-26-50-48-24-17-43-36-47(29-31-58(43,4)51(48)30-32-59(49,50)5)72-34-10-33-60-53(65)27-28-54(66)63-52(35-41-13-7-6-8-14-41)56(68)61-37-55(67)62-44-18-15-42(16-19-44)38-73-57(69)74-46-22-20-45(21-23-46)64(70)71/h6-8,13-23,39-40,47-52H,9-12,24-38H2,1-5H3,(H,60,65)(H,61,68)(H,62,67)(H,63,66)/t40-,47+,48+,49?,50?,51?,52+,58+,59-/m1/s1.

What are the key properties of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1018.31 g/mol, XLogP of 10.81, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 88948465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).