(8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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

C39H62N10O6 — CID 59839849

About (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839849) has the molecular formula C39H62N10O6 and a molecular weight of 766.99 g/mol. Its IUPAC name is (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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: 59839849
• Molecular Formula: C39H62N10O6
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.49
• IUPAC Name: (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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(C)c(c2)C[C@@H](C(=O)NC[C@H](NC)C(=O)NCCC[C@H](NC)C(=O)NCCNC)NC1=O
• InChI: InChI=1S/C39H62N10O6/c1-24-11-12-25-19-27(24)21-32(36(52)47-23-33(44-6)37(53)45-16-8-9-29(42-4)35(51)46-18-17-41-3)49-38(54)30(10-7-15-40-2)48-39(55)31(43-5)22-28-20-26(25)13-14-34(28)50/h11-14,19-20,29-33,40-44,50H,7-10,15-18,21-23H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)(H,48,55)(H,49,54)/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: BXCHSLPXBMNKDP-ZTTXAYQISA-N
• XLogP: -1.45
• TPSA: 225.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	-1.45
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-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839849) is (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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(C)c(c2)C[C@@H](C(=O)NC[C@H](NC)C(=O)NCCC[C@H](NC)C(=O)NCCNC)NC1=O.

What is the InChIKey of (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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 BXCHSLPXBMNKDP-ZTTXAYQISA-N. The full InChI is InChI=1S/C39H62N10O6/c1-24-11-12-25-19-27(24)21-32(36(52)47-23-33(44-6)37(53)45-16-8-9-29(42-4)35(51)46-18-17-41-3)49-38(54)30(10-7-15-40-2)48-39(55)31(43-5)22-28-20-26(25)13-14-34(28)50/h11-14,19-20,29-33,40-44,50H,7-10,15-18,21-23H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)(H,48,55)(H,49,54)/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (8S,11S,14S)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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)-17-hydroxy-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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 766.99 g/mol, XLogP of -1.45, 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-5-methyl-14-(methylamino)-N-[(2S)-2-(methylamino)-3-[[(4S)-4-(methylamino)-5-[2-(methylamino)ethylamino]-5-oxopentyl]amino]-3-oxopropyl]-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 59839849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).