4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid

C69H114N16O22S — CID 24848156

About 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid

4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid (PubChem CID 24848156) has the molecular formula C69H114N16O22S and a molecular weight of 1551.83 g/mol. Its IUPAC name is 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid.

Molecular Properties

• Compound Name: 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid
• PubChem CID: 24848156
• Molecular Formula: C69H114N16O22S
• Molecular Weight: 1551.83 g/mol
• Exact Mass: 1550.80
• IUPAC Name: 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid
• SMILES: CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCNC(=O)C(CCO)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=S(=O)(O)O
• InChI: InChI=1S/C48H82N16O13.C21H30O5.H2O4S/c1-27(2)24-37-47(76)59-32(11-19-52)41(70)56-31(10-18-51)43(72)61-35(14-22-65)39(68)54-21-13-34(45(74)57-33(12-20-53)44(73)64-38(48(77)63-37)25-28-6-4-3-5-7-28)60-42(71)30(9-17-50)58-46(75)36(15-23-66)62-40(69)29(8-16-49)55-26-67;1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-5(2,3)4/h3-7,26-27,29-38,65-66H,8-25,49-53H2,1-2H3,(H,54,68)(H,55,67)(H,56,70)(H,57,74)(H,58,75)(H,59,76)(H,60,71)(H,61,72)(H,62,69)(H,63,77)(H,64,73);9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3;(H2,1,2,3,4)/t;14-,15-,16-,18+,19-,20-,21-;/m.0./s1
• InChIKey: BIYGTUHOPSDWHD-HBHTWFHGSA-N
• XLogP: -7.09
• TPSA: 660.09 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.83
LogP ≤ 5	-7.09
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid?

The IUPAC name of 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid (CID 24848156) is 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid.

What is the SMILES notation for 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid?

The canonical SMILES for 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid is CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCO)NC(=O)C(CCN)NC=O)CCNC(=O)C(CCO)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.O=S(=O)(O)O.

What is the InChIKey of 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid?

The InChIKey is BIYGTUHOPSDWHD-HBHTWFHGSA-N. The full InChI is InChI=1S/C48H82N16O13.C21H30O5.H2O4S/c1-27(2)24-37-47(76)59-32(11-19-52)41(70)56-31(10-18-51)43(72)61-35(14-22-65)39(68)54-21-13-34(45(74)57-33(12-20-53)44(73)64-38(48(77)63-37)25-28-6-4-3-5-7-28)60-42(71)30(9-17-50)58-46(75)36(15-23-66)62-40(69)29(8-16-49)55-26-67;1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-5(2,3)4/h3-7,26-27,29-38,65-66H,8-25,49-53H2,1-2H3,(H,54,68)(H,55,67)(H,56,70)(H,57,74)(H,58,75)(H,59,76)(H,60,71)(H,61,72)(H,62,69)(H,63,77)(H,64,73);9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3;(H2,1,2,3,4)/t;14-,15-,16-,18+,19-,20-,21-;/m.0./s1.

What are the key properties of 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid?

4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid has a molecular weight of 1551.83 g/mol, XLogP of -7.09, 28 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(2-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-formamidobutanamide;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;sulfuric acid is sourced from PubChem (CID 24848156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).