(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

C53H74N10O14 — CID 165359808

IUPAC(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)c(OC)c2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)NC(C(=O)O)CCC(=O)N1C
InChIInChI=1S/C53H74N10O14/c1-29(25-30(2)42(76-7)26-34-13-10-9-11-14-34)16-19-36-31(3)46(67)61-39(51(72)73)21-23-45(66)63(6)33(5)48(69)57-32(4)47(68)60-38(20-17-35-18-22-41(64)43(27-35)77-8)50(71)62-40(52(74)75)28-44(65)58-37(49(70)59-36)15-12-24-56-53(54)55/h9-11,13-14,16,18-19,22,25,27,30-32,36-40,42,64H,5,12,15,17,20-21,23-24,26,28H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-16+,29-25+/t30-,31-,32+,36?,37-,38-,39?,40+,42-/m0/s1
InChIKeyZPYMAPRFVXDPFZ-WOGSEKACSA-N
MW1075.23 g/mol
LogP0.67
Rot. Bonds17

About (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (PubChem CID 165359808) has the molecular formula C53H74N10O14 and a molecular weight of 1075.23 g/mol. Its IUPAC name is (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.

Molecular Properties

Compound Name(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
PubChem CID165359808
Molecular FormulaC53H74N10O14
Molecular Weight1075.23 g/mol
Exact Mass1074.54
IUPAC Name(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILESC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)c(OC)c2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)NC(C(=O)O)CCC(=O)N1C
InChIInChI=1S/C53H74N10O14/c1-29(25-30(2)42(76-7)26-34-13-10-9-11-14-34)16-19-36-31(3)46(67)61-39(51(72)73)21-23-45(66)63(6)33(5)48(69)57-32(4)47(68)60-38(20-17-35-18-22-41(64)43(27-35)77-8)50(71)62-40(52(74)75)28-44(65)58-37(49(70)59-36)15-12-24-56-53(54)55/h9-11,13-14,16,18-19,22,25,27,30-32,36-40,42,64H,5,12,15,17,20-21,23-24,26,28H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-16+,29-25+/t30-,31-,32+,36?,37-,38-,39?,40+,42-/m0/s1
InChIKeyZPYMAPRFVXDPFZ-WOGSEKACSA-N
XLogP0.67
TPSA372.60 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.23
LogP ≤ 50.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The IUPAC name of (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid (CID 165359808) is (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid.
What is the SMILES notation for (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The canonical SMILES for (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)c(OC)c2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)NC(C(=O)O)CCC(=O)N1C.
What is the InChIKey of (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
The InChIKey is ZPYMAPRFVXDPFZ-WOGSEKACSA-N. The full InChI is InChI=1S/C53H74N10O14/c1-29(25-30(2)42(76-7)26-34-13-10-9-11-14-34)16-19-36-31(3)46(67)61-39(51(72)73)21-23-45(66)63(6)33(5)48(69)57-32(4)47(68)60-38(20-17-35-18-22-41(64)43(27-35)77-8)50(71)62-40(52(74)75)28-44(65)58-37(49(70)59-36)15-12-24-56-53(54)55/h9-11,13-14,16,18-19,22,25,27,30-32,36-40,42,64H,5,12,15,17,20-21,23-24,26,28H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b19-16+,29-25+/t30-,31-,32+,36?,37-,38-,39?,40+,42-/m0/s1.
What are the key properties of (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid?
(5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid has a molecular weight of 1075.23 g/mol, XLogP of 0.67, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11R,15S,19S)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid is sourced from PubChem (CID 165359808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).