(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid

C41H61NO5S2 — CID 162850702

IUPAC(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)[C@@H]1CCc2ccccc2CSSC[C@@H](Cc2cccc(CO)c2)[C@H](CC=C[C@H](O)CC2CCCCC2)CC[C@H]1CCN
InChIInChI=1S/C41H61NO5S2/c1-29(44)40(41(46)47)39-20-19-33-13-5-6-14-36(33)27-48-49-28-37(24-31-11-7-12-32(23-31)26-43)34(17-18-35(39)21-22-42)15-8-16-38(45)25-30-9-3-2-4-10-30/h5-8,11-14,16,23,29-30,34-35,37-40,43-45H,2-4,9-10,15,17-22,24-28,42H2,1H3,(H,46,47)/t29-,34+,35-,37+,38-,39+,40-/m0/s1
InChIKeyCQMZXTAALLNZIA-AYVGTHJFSA-N
MW712.08 g/mol
LogP8.20
Rot. Bonds13

About (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid

(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid (PubChem CID 162850702) has the molecular formula C41H61NO5S2 and a molecular weight of 712.08 g/mol. Its IUPAC name is (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid
PubChem CID162850702
Molecular FormulaC41H61NO5S2
Molecular Weight712.08 g/mol
Exact Mass711.40
IUPAC Name(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)[C@@H]1CCc2ccccc2CSSC[C@@H](Cc2cccc(CO)c2)[C@H](CC=C[C@H](O)CC2CCCCC2)CC[C@H]1CCN
InChIInChI=1S/C41H61NO5S2/c1-29(44)40(41(46)47)39-20-19-33-13-5-6-14-36(33)27-48-49-28-37(24-31-11-7-12-32(23-31)26-43)34(17-18-35(39)21-22-42)15-8-16-38(45)25-30-9-3-2-4-10-30/h5-8,11-14,16,23,29-30,34-35,37-40,43-45H,2-4,9-10,15,17-22,24-28,42H2,1H3,(H,46,47)/t29-,34+,35-,37+,38-,39+,40-/m0/s1
InChIKeyCQMZXTAALLNZIA-AYVGTHJFSA-N
XLogP8.20
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.08
LogP ≤ 58.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid (CID 162850702) is (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid is C[C@H](O)[C@H](C(=O)O)[C@@H]1CCc2ccccc2CSSC[C@@H](Cc2cccc(CO)c2)[C@H](CC=C[C@H](O)CC2CCCCC2)CC[C@H]1CCN.
What is the InChIKey of (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid?
The InChIKey is CQMZXTAALLNZIA-AYVGTHJFSA-N. The full InChI is InChI=1S/C41H61NO5S2/c1-29(44)40(41(46)47)39-20-19-33-13-5-6-14-36(33)27-48-49-28-37(24-31-11-7-12-32(23-31)26-43)34(17-18-35(39)21-22-42)15-8-16-38(45)25-30-9-3-2-4-10-30/h5-8,11-14,16,23,29-30,34-35,37-40,43-45H,2-4,9-10,15,17-22,24-28,42H2,1H3,(H,46,47)/t29-,34+,35-,37+,38-,39+,40-/m0/s1.
What are the key properties of (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid?
(2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid has a molecular weight of 712.08 g/mol, XLogP of 8.20, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(6S,7S,10S,11R)-10-(2-aminoethyl)-7-[(4R)-5-cyclohexyl-4-hydroxypent-2-enyl]-6-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dithiabicyclo[12.4.0]octadeca-1(18),14,16-trien-11-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 162850702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).