(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C51H62N6O11 — CID 53380799

IUPAC(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C51H62N6O11/c1-6-7-8-9-10-11-12-32-13-16-34(17-14-32)35-18-20-36(21-19-35)50(66)56(4)41(29-58)48(64)53-30(2)46(62)52-28-44(61)57(5)45-37-22-24-43(60)39(27-37)38-25-33(15-23-42(38)59)26-40(51(67)68)55-47(63)31(3)54-49(45)65/h13-25,27,30-31,40-41,45,58-60H,6-12,26,28-29H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,67,68)/t30-,31+,40+,41-,45+/m1/s1
InChIKeyIOOXUEBNLADPMA-QWNPNXLGSA-N
MW935.09 g/mol
LogP4.22
Rot. Bonds18

About (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 53380799) has the molecular formula C51H62N6O11 and a molecular weight of 935.09 g/mol. Its IUPAC name is (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID53380799
Molecular FormulaC51H62N6O11
Molecular Weight935.09 g/mol
Exact Mass934.45
IUPAC Name(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
InChIInChI=1S/C51H62N6O11/c1-6-7-8-9-10-11-12-32-13-16-34(17-14-32)35-18-20-36(21-19-35)50(66)56(4)41(29-58)48(64)53-30(2)46(62)52-28-44(61)57(5)45-37-22-24-43(60)39(27-37)38-25-33(15-23-42(38)59)26-40(51(67)68)55-47(63)31(3)54-49(45)65/h13-25,27,30-31,40-41,45,58-60H,6-12,26,28-29H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,67,68)/t30-,31+,40+,41-,45+/m1/s1
InChIKeyIOOXUEBNLADPMA-QWNPNXLGSA-N
XLogP4.22
TPSA255.01 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.09
LogP ≤ 54.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 53380799) is (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCCCCc1ccc(-c2ccc(C(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.
What is the InChIKey of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is IOOXUEBNLADPMA-QWNPNXLGSA-N. The full InChI is InChI=1S/C51H62N6O11/c1-6-7-8-9-10-11-12-32-13-16-34(17-14-32)35-18-20-36(21-19-35)50(66)56(4)41(29-58)48(64)53-30(2)46(62)52-28-44(61)57(5)45-37-22-24-43(60)39(27-37)38-25-33(15-23-42(38)59)26-40(51(67)68)55-47(63)31(3)54-49(45)65/h13-25,27,30-31,40-41,45,58-60H,6-12,26,28-29H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,55,63)(H,67,68)/t30-,31+,40+,41-,45+/m1/s1.
What are the key properties of (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
(8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 935.09 g/mol, XLogP of 4.22, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-3,18-dihydroxy-14-[[2-[[(2R)-2-[[(2R)-3-hydroxy-2-[methyl-[4-(4-octylphenyl)benzoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 53380799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).