2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid

C30H31NO7S2 — CID 146300540

IUPAC2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2scc(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)c12
InChIInChI=1S/C30H31NO7S2/c32-20-5-6-30(37)22-9-17-3-4-21(27(36)26(17)29(30,12-20)7-8-31(22)13-16-1-2-16)38-24(35)11-19-15-40-28-25(19)18(14-39-28)10-23(33)34/h3-4,14-16,22,36-37H,1-2,5-13H2,(H,33,34)
InChIKeyUKRWOJFJGQUORU-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.21
Rot. Bonds7

About 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid

2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid (PubChem CID 146300540) has the molecular formula C30H31NO7S2 and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid
PubChem CID146300540
Molecular FormulaC30H31NO7S2
Molecular Weight581.71 g/mol
Exact Mass581.15
IUPAC Name2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2scc(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)c12
InChIInChI=1S/C30H31NO7S2/c32-20-5-6-30(37)22-9-17-3-4-21(27(36)26(17)29(30,12-20)7-8-31(22)13-16-1-2-16)38-24(35)11-19-15-40-28-25(19)18(14-39-28)10-23(33)34/h3-4,14-16,22,36-37H,1-2,5-13H2,(H,33,34)
InChIKeyUKRWOJFJGQUORU-UHFFFAOYSA-N
XLogP4.21
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid with MolForge

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Related Compounds

2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid
CID 146299351
[(4R,4aS,7aR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[6-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-3-yl]acetate
CID 153156685
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbothioamide
CID 137308081
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dichloronaphthalen-1-yl]acetate
CID 147440832
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dimethoxynaphthalen-1-yl]acetate
CID 153313068

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid (CID 146300540) is 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid is O=C(O)Cc1csc2scc(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)c12.
What is the InChIKey of 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid?
The InChIKey is UKRWOJFJGQUORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7S2/c32-20-5-6-30(37)22-9-17-3-4-21(27(36)26(17)29(30,12-20)7-8-31(22)13-16-1-2-16)38-24(35)11-19-15-40-28-25(19)18(14-39-28)10-23(33)34/h3-4,14-16,22,36-37H,1-2,5-13H2,(H,33,34).
What are the key properties of 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid?
2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid has a molecular weight of 581.71 g/mol, XLogP of 4.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid is sourced from PubChem (CID 146300540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).