(8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide

C30H45ClN8O4 — CID 58868841

About (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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 58868841) has the molecular formula C30H45ClN8O4 and a molecular weight of 617.20 g/mol. Its IUPAC name is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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: 58868841
• Molecular Formula: C30H45ClN8O4
• Molecular Weight: 617.20 g/mol
• Exact Mass: 616.33
• IUPAC Name: (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide
• SMILES: CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@H]1C(=O)NCCN(CCN)CCN
• InChI: InChI=1S/C30H45ClN8O4/c1-38-26(29(42)36-11-14-39(12-9-33)13-10-34)18-21-15-19(4-6-23(21)31)20-5-7-27(40)22(16-20)17-24(35)28(41)37-25(30(38)43)3-2-8-32/h4-7,15-16,24-26,40H,2-3,8-14,17-18,32-35H2,1H3,(H,36,42)(H,37,41)/t24-,25-,26-/m0/s1
• InChIKey: RQYUJWBGZHEDSI-GSDHBNRESA-N
• XLogP: -0.48
• TPSA: 206.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.20
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide (CID 58868841) is (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxamide is CN1C(=O)[C@H](CCCN)NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(Cl)c(c2)C[C@H]1C(=O)NCCN(CCN)CCN.

What is the InChIKey of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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 RQYUJWBGZHEDSI-GSDHBNRESA-N. The full InChI is InChI=1S/C30H45ClN8O4/c1-38-26(29(42)36-11-14-39(12-9-33)13-10-34)18-21-15-19(4-6-23(21)31)20-5-7-27(40)22(16-20)17-24(35)28(41)37-25(30(38)43)3-2-8-32/h4-7,15-16,24-26,40H,2-3,8-14,17-18,32-35H2,1H3,(H,36,42)(H,37,41)/t24-,25-,26-/m0/s1.

What are the key properties of (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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 617.20 g/mol, XLogP of -0.48, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-amino-11-(3-aminopropyl)-N-[2-[bis(2-aminoethyl)amino]ethyl]-5-chloro-17-hydroxy-9-methyl-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 58868841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).