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

C31H50Cl4N8O7 — CID 50938802

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

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride (PubChem CID 50938802) has the molecular formula C31H50Cl4N8O7 and a molecular weight of 788.60 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride
• PubChem CID: 50938802
• Molecular Formula: C31H50Cl4N8O7
• Molecular Weight: 788.60 g/mol
• Exact Mass: 786.26
• IUPAC Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride
• SMILES: Cl.Cl.Cl.Cl.NCCC[C@H](N)CNC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1
• InChI: InChI=1S/C31H46N8O7.4ClH/c32-9-1-3-21(34)15-36-29(44)25(16-40)39-31(46)24-14-20-12-18(6-8-27(20)42)17-5-7-26(41)19(11-17)13-22(35)28(43)37-23(4-2-10-33)30(45)38-24;;;;/h5-8,11-12,21-25,40-42H,1-4,9-10,13-16,32-35H2,(H,36,44)(H,37,43)(H,38,45)(H,39,46);4*1H/t21-,22-,23-,24-,25-;;;;/m0..../s1
• InChIKey: QJKNWKROIKSPQN-ZBVVCXOOSA-N
• XLogP: -0.75
• TPSA: 281.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.60
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride (CID 50938802) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride.

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

The canonical SMILES for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCC[C@H](N)CNC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)N1.

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

The InChIKey is QJKNWKROIKSPQN-ZBVVCXOOSA-N. The full InChI is InChI=1S/C31H46N8O7.4ClH/c32-9-1-3-21(34)15-36-29(44)25(16-40)39-31(46)24-14-20-12-18(6-8-27(20)42)17-5-7-26(41)19(11-17)13-22(35)28(43)37-23(4-2-10-33)30(45)38-24;;;;/h5-8,11-12,21-25,40-42H,1-4,9-10,13-16,32-35H2,(H,36,44)(H,37,43)(H,38,45)(H,39,46);4*1H/t21-,22-,23-,24-,25-;;;;/m0..../s1.

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

(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride has a molecular weight of 788.60 g/mol, XLogP of -0.75, 12 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[(2S)-1-[[(2S)-2,5-diaminopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]-5,17-dihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide;tetrahydrochloride is sourced from PubChem (CID 50938802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).