2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid

C43H61NO6S2 — CID 163160078

IUPAC2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
SMILESCC(O)C(C(=O)O)C1C2C=CC(CC(CC=CC(O)C(O)C3CCCCC3)C(Cc3cccc(CO)c3)CSSCc3ccccc3C2)C1CCN
InChIInChI=1S/C43H61NO6S2/c1-28(46)40(43(49)50)41-35-18-17-34(38(41)19-20-44)23-33(15-8-16-39(47)42(48)31-11-3-2-4-12-31)37(22-29-9-7-10-30(21-29)25-45)27-52-51-26-36-14-6-5-13-32(36)24-35/h5-10,13-14,16-18,21,28,31,33-35,37-42,45-48H,2-4,11-12,15,19-20,22-27,44H2,1H3,(H,49,50)
InChIKeyQQOHJBGWGOLTLS-UHFFFAOYSA-N
MW752.10 g/mol
LogP7.20
Rot. Bonds13

About 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid

2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid (PubChem CID 163160078) has the molecular formula C43H61NO6S2 and a molecular weight of 752.10 g/mol. Its IUPAC name is 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
PubChem CID163160078
Molecular FormulaC43H61NO6S2
Molecular Weight752.10 g/mol
Exact Mass751.39
IUPAC Name2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid
SMILESCC(O)C(C(=O)O)C1C2C=CC(CC(CC=CC(O)C(O)C3CCCCC3)C(Cc3cccc(CO)c3)CSSCc3ccccc3C2)C1CCN
InChIInChI=1S/C43H61NO6S2/c1-28(46)40(43(49)50)41-35-18-17-34(38(41)19-20-44)23-33(15-8-16-39(47)42(48)31-11-3-2-4-12-31)37(22-29-9-7-10-30(21-29)25-45)27-52-51-26-36-14-6-5-13-32(36)24-35/h5-10,13-14,16-18,21,28,31,33-35,37-42,45-48H,2-4,11-12,15,19-20,22-27,44H2,1H3,(H,49,50)
InChIKeyQQOHJBGWGOLTLS-UHFFFAOYSA-N
XLogP7.20
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.10
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid?
The IUPAC name of 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid (CID 163160078) is 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid is CC(O)C(C(=O)O)C1C2C=CC(CC(CC=CC(O)C(O)C3CCCCC3)C(Cc3cccc(CO)c3)CSSCc3ccccc3C2)C1CCN.
What is the InChIKey of 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid?
The InChIKey is QQOHJBGWGOLTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61NO6S2/c1-28(46)40(43(49)50)41-35-18-17-34(38(41)19-20-44)23-33(15-8-16-39(47)42(48)31-11-3-2-4-12-31)37(22-29-9-7-10-30(21-29)25-45)27-52-51-26-36-14-6-5-13-32(36)24-35/h5-10,13-14,16-18,21,28,31,33-35,37-42,45-48H,2-4,11-12,15,19-20,22-27,44H2,1H3,(H,49,50).
What are the key properties of 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid?
2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid has a molecular weight of 752.10 g/mol, XLogP of 7.20, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-(2-aminoethyl)-14-(5-cyclohexyl-4,5-dihydroxypent-2-enyl)-13-[[3-(hydroxymethyl)phenyl]methyl]-10,11-dithiatricyclo[14.2.2.03,8]icosa-3,5,7,19-tetraen-18-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 163160078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).