(8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C31H45N7O7 — CID 59688111

About (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

(8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (PubChem CID 59688111) has the molecular formula C31H45N7O7 and a molecular weight of 627.74 g/mol. Its IUPAC name is (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• PubChem CID: 59688111
• Molecular Formula: C31H45N7O7
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.34
• IUPAC Name: (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC(CO)C(=O)NCCNC)NC1=O
• InChI: InChI=1S/C31H45N7O7/c1-32-10-4-5-22-29(43)37-24(31(45)38-25(17-39)28(42)35-12-11-33-2)16-21-14-19(7-9-27(21)41)18-6-8-26(40)20(13-18)15-23(34-3)30(44)36-22/h6-9,13-14,22-25,32-34,39-41H,4-5,10-12,15-17H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,38,45)/t22-,23-,24-,25?/m0/s1
• InChIKey: XKTPRELAWKGTKL-UKXRBIRESA-N
• XLogP: -1.77
• TPSA: 213.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 59688111) is (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)NC(CO)C(=O)NCCNC)NC1=O.

What is the InChIKey of (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

The InChIKey is XKTPRELAWKGTKL-UKXRBIRESA-N. The full InChI is InChI=1S/C31H45N7O7/c1-32-10-4-5-22-29(43)37-24(31(45)38-25(17-39)28(42)35-12-11-33-2)16-21-14-19(7-9-27(21)41)18-6-8-26(40)20(13-18)15-23(34-3)30(44)36-22/h6-9,13-14,22-25,32-34,39-41H,4-5,10-12,15-17H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)(H,38,45)/t22-,23-,24-,25?/m0/s1.

What are the key properties of (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide?

(8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide has a molecular weight of 627.74 g/mol, XLogP of -1.77, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-5,17-dihydroxy-N-[3-hydroxy-1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59688111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).