4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid

C31H45NO7 — CID 110154024

IUPAC4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C31H45NO7/c1-20(2)10-8-15-31(6)23-18-21-19-32(29(35)39-30(3,4)5)16-14-24(21)37-27(23)22-11-7-12-25(28(22)38-31)36-17-9-13-26(33)34/h7,10-12,21,23-24,27H,8-9,13-19H2,1-6H3,(H,33,34)/t21-,23-,24-,27+,31+/m0/s1
InChIKeyZDHIFXJVDQEDEM-VJRSUYETSA-N
MW543.70 g/mol
LogP6.53
Rot. Bonds8

About 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid

4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid (PubChem CID 110154024) has the molecular formula C31H45NO7 and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
PubChem CID110154024
Molecular FormulaC31H45NO7
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21
InChIInChI=1S/C31H45NO7/c1-20(2)10-8-15-31(6)23-18-21-19-32(29(35)39-30(3,4)5)16-14-24(21)37-27(23)22-11-7-12-25(28(22)38-31)36-17-9-13-26(33)34/h7,10-12,21,23-24,27H,8-9,13-19H2,1-6H3,(H,33,34)/t21-,23-,24-,27+,31+/m0/s1
InChIKeyZDHIFXJVDQEDEM-VJRSUYETSA-N
XLogP6.53
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid with MolForge

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Related Compounds

2-[3-[1-[(3,4-Dimethoxyphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 172439396
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
CID 110144125
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(4,4-difluorocyclohexyl)methanone
CID 110144126
tert-butyl (1S,9R,10S,12S,17S)-6-[(4-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144814
tert-butyl (1S,9R,10S,12S,17S)-6-[(2-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144840
tert-butyl (1S,9R,10S,12S,17S)-6-[(3-fluorophenyl)methoxy]-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144841
tert-butyl (1S,9R,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110145400
tert-butyl (1S,9S,10S,12R,17S)-9-[(4-fluorophenyl)methyl]-6-hydroxy-9-methyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110145401
tert-butyl (1S,9S,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110146162
tert-butyl (1S,9R,10S,12R,17S)-6-fluoro-9-methyl-9-(3-methylbutyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110146163
3-[(3R,4aR,5R,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161113
3-[(4aR,5S,10bR)-1'-[3-(3-fluorophenyl)propanoyl]-7-hydroxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161114

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid (CID 110154024) is 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid is CC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2O[C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C[C@@H]21.
What is the InChIKey of 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid?
The InChIKey is ZDHIFXJVDQEDEM-VJRSUYETSA-N. The full InChI is InChI=1S/C31H45NO7/c1-20(2)10-8-15-31(6)23-18-21-19-32(29(35)39-30(3,4)5)16-14-24(21)37-27(23)22-11-7-12-25(28(22)38-31)36-17-9-13-26(33)34/h7,10-12,21,23-24,27H,8-9,13-19H2,1-6H3,(H,33,34)/t21-,23-,24-,27+,31+/m0/s1.
What are the key properties of 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid?
4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid has a molecular weight of 543.70 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid is sourced from PubChem (CID 110154024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).