(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H65NO12 — CID 171121265

IUPAC(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H](CC/C=C\CCCCC1=C(C(=O)CC/C=C\CCCCCCCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-10-14-19-31-20-18-21-32(31)33(45)22-15-11-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,11-12,24-25,29,36-40,43,46-50H,2-5,7,9-10,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b11-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
InChIKeyJOSNMAKTQRBVBG-BWJDJOJOSA-N
MW787.99 g/mol
LogP5.69
Rot. Bonds28

About (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171121265) has the molecular formula C43H65NO12 and a molecular weight of 787.99 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID171121265
Molecular FormulaC43H65NO12
Molecular Weight787.99 g/mol
Exact Mass787.45
IUPAC Name(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCO[C@@H](CC/C=C\CCCCC1=C(C(=O)CC/C=C\CCCCCCCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC1)C(=O)NCCc1ccc(O)c(O)c1
InChIInChI=1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-10-14-19-31-20-18-21-32(31)33(45)22-15-11-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,11-12,24-25,29,36-40,43,46-50H,2-5,7,9-10,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b11-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
InChIKeyJOSNMAKTQRBVBG-BWJDJOJOSA-N
XLogP5.69
TPSA212.31 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500787.99
LogP ≤ 55.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

6-[26-[2-(3,4-dihydroxyphenyl)ethylamino]-25-methoxy-10,16,26-trioxohexacos-21-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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(2S,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
CID 101105916
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]docos-13-enamide
CID 52918176
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-N-(2-phenylethyl)octadec-9-enamide
CID 11050856
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171121265) is (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CO[C@@H](CC/C=C\CCCCC1=C(C(=O)CC/C=C\CCCCCCCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCC1)C(=O)NCCc1ccc(O)c(O)c1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is JOSNMAKTQRBVBG-BWJDJOJOSA-N. The full InChI is InChI=1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-10-14-19-31-20-18-21-32(31)33(45)22-15-11-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,11-12,24-25,29,36-40,43,46-50H,2-5,7,9-10,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b11-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 787.99 g/mol, XLogP of 5.69, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(Z)-13-[2-[(Z,9S)-10-[2-(3,4-dihydroxyphenyl)ethylamino]-9-methoxy-10-oxodec-5-enyl]cyclopenten-1-yl]-13-oxotridec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171121265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).