(8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

C38H60N10O6 — CID 59839918

About (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide

(8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (PubChem CID 59839918) has the molecular formula C38H60N10O6 and a molecular weight of 752.96 g/mol. Its IUPAC name is (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• PubChem CID: 59839918
• Molecular Formula: C38H60N10O6
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.47
• IUPAC Name: (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCC[C@H](NC)C(=O)NCC[C@H](NC)C(=O)NCCNC)NC1=O
• InChI: InChI=1S/C38H60N10O6/c1-39-15-7-10-30-37(53)48-32(36(52)45-17-14-28(41-3)34(50)44-16-13-29(42-4)35(51)46-19-18-40-2)21-24-8-6-9-25(20-24)26-11-12-33(49)27(22-26)23-31(43-5)38(54)47-30/h6,8-9,11-12,20,22,28-32,39-43,49H,7,10,13-19,21,23H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t28-,29-,30-,31-,32-/m0/s1
• InChIKey: XMERIYOAINYSOG-XDIGFQIYSA-N
• XLogP: -1.76
• TPSA: 225.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide (CID 59839918) is (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2cccc(c2)C[C@@H](C(=O)NCC[C@H](NC)C(=O)NCC[C@H](NC)C(=O)NCCNC)NC1=O.

What is the InChIKey of (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

The InChIKey is XMERIYOAINYSOG-XDIGFQIYSA-N. The full InChI is InChI=1S/C38H60N10O6/c1-39-15-7-10-30-37(53)48-32(36(52)45-17-14-28(41-3)34(50)44-16-13-29(42-4)35(51)46-19-18-40-2)21-24-8-6-9-25(20-24)26-11-12-33(49)27(22-26)23-31(43-5)38(54)47-30/h6,8-9,11-12,20,22,28-32,39-43,49H,7,10,13-19,21,23H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)(H,47,54)(H,48,53)/t28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide?

(8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide has a molecular weight of 752.96 g/mol, XLogP of -1.76, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-17-hydroxy-14-(methylamino)-N-[(3S)-3-(methylamino)-4-[[(3S)-3-(methylamino)-4-[2-(methylamino)ethylamino]-4-oxobutyl]amino]-4-oxobutyl]-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide is sourced from PubChem (CID 59839918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).