(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C45H49ClN4O9 — CID 160733143

About (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 160733143) has the molecular formula C45H49ClN4O9 and a molecular weight of 825.36 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 160733143
• Molecular Formula: C45H49ClN4O9
• Molecular Weight: 825.36 g/mol
• Exact Mass: 824.32
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CO[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)NCC(C)=O)NC1=O
• InChI: InChI=1S/C45H49ClN4O9/c1-26(51)25-48-43(56)36-21-27-7-17-37(52)34(20-27)35-22-31(14-18-38(35)53)42(40(55)24-41(59-3)44(57)49-36)50(2)45(58)32(6-4-5-19-47)23-39(54)30-10-8-28(9-11-30)29-12-15-33(46)16-13-29/h7-18,20,22,32,36,41-42,52-53H,4-6,19,21,23-25,47H2,1-3H3,(H,48,56)(H,49,57)/t32-,36+,41-,42+/m1/s1
• InChIKey: RUPJNCSJYQREES-QAMWKSAPSA-N
• XLogP: 5.32
• TPSA: 205.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.36
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
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,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 160733143) is (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CO[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)NCC(C)=O)NC1=O.

What is the InChIKey of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is RUPJNCSJYQREES-QAMWKSAPSA-N. The full InChI is InChI=1S/C45H49ClN4O9/c1-26(51)25-48-43(56)36-21-27-7-17-37(52)34(20-27)35-22-31(14-18-38(35)53)42(40(55)24-41(59-3)44(57)49-36)50(2)45(58)32(6-4-5-19-47)23-39(54)30-10-8-28(9-11-30)29-12-15-33(46)16-13-29/h7-18,20,22,32,36,41-42,52-53H,4-6,19,21,23-25,47H2,1-3H3,(H,48,56)(H,49,57)/t32-,36+,41-,42+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 825.36 g/mol, XLogP of 5.32, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methoxy-10,13-dioxo-N-(2-oxopropyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 160733143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).