(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C51H76N6O11 — CID 162143021

IUPAC(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C51H76N6O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(63)56(5)40(31-58)51(68)53-33(3)41(59)25-26-46(64)57(6)47-36-22-24-43(61)38(30-36)37-28-35(21-23-42(37)60)29-39(50(67)54-34(4)48(52)65)55-49(66)32(2)27-44(47)62/h21-24,28,30,32-34,39-40,47,58,60-61H,7-20,25-27,29,31H2,1-6H3,(H2,52,65)(H,53,68)(H,54,67)(H,55,66)/t32-,33-,34+,39+,40-,47+/m1/s1
InChIKeyHXAHGVNNHTZOQV-UVMNUJOASA-N
MW949.20 g/mol
LogP5.05
Rot. Bonds26

About (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 162143021) has the molecular formula C51H76N6O11 and a molecular weight of 949.20 g/mol. Its IUPAC name is (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
PubChem CID162143021
Molecular FormulaC51H76N6O11
Molecular Weight949.20 g/mol
Exact Mass948.56
IUPAC Name(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
SMILESCCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
InChIInChI=1S/C51H76N6O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(63)56(5)40(31-58)51(68)53-33(3)41(59)25-26-46(64)57(6)47-36-22-24-43(61)38(30-36)37-28-35(21-23-42(37)60)29-39(50(67)54-34(4)48(52)65)55-49(66)32(2)27-44(47)62/h21-24,28,30,32-34,39-40,47,58,60-61H,7-20,25-27,29,31H2,1-6H3,(H2,52,65)(H,53,68)(H,54,67)(H,55,66)/t32-,33-,34+,39+,40-,47+/m1/s1
InChIKeyHXAHGVNNHTZOQV-UVMNUJOASA-N
XLogP5.05
TPSA265.84 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500949.20
LogP ≤ 55.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide with MolForge

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Related Compounds

(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(tridecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 158062487
N-[(2R)-1-[[(2R)-6-[[(8S,11R,14S)-3,18-dihydroxy-11-methyl-10,13-dioxo-8-propanoyl-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 161109147
N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methyloctadecanamide
CID 157431844
(2R)-1-aminopropan-2-ol;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-N-[(2R)-2-hydroxypropyl]-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 158207352
(8S,11R,14S)-N-[2-(2-acetylpyrrolidin-1-yl)-2-oxoethyl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
CID 161341337
(8R,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 159654298
(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 148539995
N-[(2R)-1-[[(2R,5R)-6-[[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 159774676
(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[(4-decylbenzoyl)-methylamino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 147143806
3-aminopropane-1,2-diol;(8S,11R,14S)-3,18-dihydroxy-14-[[(5R)-5-[[(2R)-3-hydroxy-2-[methyl(16-oxoheptadecanoyl)amino]propanoyl]amino]-4-oxohexanoyl]-methylamino]-11-methyl-10,13-dioxo-N-(2-oxoethyl)-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-N-(2,3-dihydroxypropyl)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(8S,11R,14S)-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 161373456
N-[(2R)-1-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-N-methylhexadecanamide
CID 158947464
N-[(2S)-4-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-1-hydroxy-4-oxobutan-2-yl]-N-methylhexadecanamide;N-[(2S)-5-[[(2R)-6-[[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-methylamino]-3,6-dioxohexan-2-yl]amino]-1-hydroxy-5-oxopentan-2-yl]-N-methylhexadecanamide
CID 159319302

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 162143021) is (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.
What is the InChIKey of (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
The InChIKey is HXAHGVNNHTZOQV-UVMNUJOASA-N. The full InChI is InChI=1S/C51H76N6O11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(63)56(5)40(31-58)51(68)53-33(3)41(59)25-26-46(64)57(6)47-36-22-24-43(61)38(30-36)37-28-35(21-23-42(37)60)29-39(50(67)54-34(4)48(52)65)55-49(66)32(2)27-44(47)62/h21-24,28,30,32-34,39-40,47,58,60-61H,7-20,25-27,29,31H2,1-6H3,(H2,52,65)(H,53,68)(H,54,67)(H,55,66)/t32-,33-,34+,39+,40-,47+/m1/s1.
What are the key properties of (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?
(8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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 949.20 g/mol, XLogP of 5.05, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-14-[[(5R)-5-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]-4-oxohexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-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 162143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).