[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C53H75N5O10 — CID 90122547

About [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 90122547) has the molecular formula C53H75N5O10 and a molecular weight of 942.21 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 90122547
• Molecular Formula: C53H75N5O10
• Molecular Weight: 942.21 g/mol
• Exact Mass: 941.55
• IUPAC Name: [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C53H75N5O10/c1-34(2)9-7-10-35(3)44-21-22-45-43-20-13-38-31-42(25-27-52(38,5)46(43)26-28-53(44,45)6)66-30-8-29-54-47(59)23-24-48(60)56-36(4)50(62)55-32-49(61)57-39-14-11-37(12-15-39)33-67-51(63)68-41-18-16-40(17-19-41)58(64)65/h11-19,34-36,42-46H,7-10,20-33H2,1-6H3,(H,54,59)(H,55,62)(H,56,60)(H,57,61)/t35-,36+,42+,43+,44-,45+,46+,52+,53-/m1/s1
• InChIKey: NFPHMHLZWKAECG-JKRSOTNHSA-N
• XLogP: 9.58
• TPSA: 204.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.21
LogP ≤ 5	9.58
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,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 90122547) is [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCNC(=O)CCC(=O)N[C@@H](C)C(=O)NCC(=O)Nc5ccc(COC(=O)Oc6ccc([N+](=O)[O-])cc6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is NFPHMHLZWKAECG-JKRSOTNHSA-N. The full InChI is InChI=1S/C53H75N5O10/c1-34(2)9-7-10-35(3)44-21-22-45-43-20-13-38-31-42(25-27-52(38,5)46(43)26-28-53(44,45)6)66-30-8-29-54-47(59)23-24-48(60)56-36(4)50(62)55-32-49(61)57-39-14-11-37(12-15-39)33-67-51(63)68-41-18-16-40(17-19-41)58(64)65/h11-19,34-36,42-46H,7-10,20-33H2,1-6H3,(H,54,59)(H,55,62)(H,56,60)(H,57,61)/t35-,36+,42+,43+,44-,45+,46+,52+,53-/m1/s1.

What are the key properties of [4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[2-[[(2S)-2-[[4-[3-[[(3S,8S,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 942.21 g/mol, XLogP of 9.58, 22 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,9S,10R,13R,14S,17R)-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]propanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 90122547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).