(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

C39H57N5O10 — CID 10580949

IUPAC(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C39H57N5O10/c1-21(2)32-37(49)40-28(16-15-22(3)19-23(4)30(54-9)20-27-13-11-10-12-14-27)24(5)34(46)41-29(38(50)51)17-18-31(45)44(8)26(7)36(48)43-33(39(52)53)25(6)35(47)42-32/h10-16,19,21,23-26,28-30,32-33H,17-18,20H2,1-9H3,(H,40,49)(H,41,46)(H,42,47)(H,43,48)(H,50,51)(H,52,53)/b16-15+,22-19+/t23-,24-,25-,26-,28-,29+,30-,32-,33+/m0/s1
InChIKeyOPRAVIOCKAOCGS-GOPHOIDXSA-N
MW755.91 g/mol
LogP2.06
Rot. Bonds10

About (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (PubChem CID 10580949) has the molecular formula C39H57N5O10 and a molecular weight of 755.91 g/mol. Its IUPAC name is (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
PubChem CID10580949
Molecular FormulaC39H57N5O10
Molecular Weight755.91 g/mol
Exact Mass755.41
IUPAC Name(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
InChIInChI=1S/C39H57N5O10/c1-21(2)32-37(49)40-28(16-15-22(3)19-23(4)30(54-9)20-27-13-11-10-12-14-27)24(5)34(46)41-29(38(50)51)17-18-31(45)44(8)26(7)36(48)43-33(39(52)53)25(6)35(47)42-32/h10-16,19,21,23-26,28-30,32-33H,17-18,20H2,1-9H3,(H,40,49)(H,41,46)(H,42,47)(H,43,48)(H,50,51)(H,52,53)/b16-15+,22-19+/t23-,24-,25-,26-,28-,29+,30-,32-,33+/m0/s1
InChIKeyOPRAVIOCKAOCGS-GOPHOIDXSA-N
XLogP2.06
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 52.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid?
The IUPAC name of (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (CID 10580949) is (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid.
What is the SMILES notation for (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid?
The canonical SMILES for (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](C)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C.
What is the InChIKey of (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid?
The InChIKey is OPRAVIOCKAOCGS-GOPHOIDXSA-N. The full InChI is InChI=1S/C39H57N5O10/c1-21(2)32-37(49)40-28(16-15-22(3)19-23(4)30(54-9)20-27-13-11-10-12-14-27)24(5)34(46)41-29(38(50)51)17-18-31(45)44(8)26(7)36(48)43-33(39(52)53)25(6)35(47)42-32/h10-16,19,21,23-26,28-30,32-33H,17-18,20H2,1-9H3,(H,40,49)(H,41,46)(H,42,47)(H,43,48)(H,50,51)(H,52,53)/b16-15+,22-19+/t23-,24-,25-,26-,28-,29+,30-,32-,33+/m0/s1.
What are the key properties of (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid?
(2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid has a molecular weight of 755.91 g/mol, XLogP of 2.06, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S,9S,12S,13S,16R)-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,2,6,13-tetramethyl-3,7,10,14,19-pentaoxo-9-propan-2-yl-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid is sourced from PubChem (CID 10580949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).