[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C30H35N3O6S — CID 166057031

IUPAC[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOc1cc2c(cc1OC(=O)CCCCC1SCC3NC(=O)NC31)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21
InChIInChI=1S/C30H35N3O6S/c1-36-24-14-19-18(8-9-33-15-20-17(12-22(19)33)6-7-23-29(20)38-11-10-37-23)13-25(24)39-27(34)5-3-2-4-26-28-21(16-40-26)31-30(35)32-28/h6-7,13-14,21-22,26,28H,2-5,8-12,15-16H2,1H3,(H2,31,32,35)/t21?,22-,26?,28?/m1/s1
InChIKeyUVMDOQMRPBTDTC-RGSBBMEXSA-N
MW565.69 g/mol
LogP3.75
Rot. Bonds7

About [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 166057031) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID166057031
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC Name[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESCOc1cc2c(cc1OC(=O)CCCCC1SCC3NC(=O)NC31)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21
InChIInChI=1S/C30H35N3O6S/c1-36-24-14-19-18(8-9-33-15-20-17(12-22(19)33)6-7-23-29(20)38-11-10-37-23)13-25(24)39-27(34)5-3-2-4-26-28-21(16-40-26)31-30(35)32-28/h6-7,13-14,21-22,26,28H,2-5,8-12,15-16H2,1H3,(H2,31,32,35)/t21?,22-,26?,28?/m1/s1
InChIKeyUVMDOQMRPBTDTC-RGSBBMEXSA-N
XLogP3.75
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate with MolForge

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Related Compounds

2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
CID 166057029
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
(17-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) hexanoate
CID 71508817
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 55934663
[2-(2-amino-3-methylbutanoyl)oxy-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl] 2-amino-3-methylbutanoate
CID 68953622
(19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaen-20-yl) 3-fluorobenzenesulfinate
CID 145042644
(2,5-dioxopyrrolidin-1-yl) 5-[(4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 88868578
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
20-(3-fluorophenyl)sulfanyloxy-19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaene
CID 145042653
(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) adamantane-1-carboxylate
CID 164619337
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931

Frequently Asked Questions

What is the IUPAC name of [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 166057031) is [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is COc1cc2c(cc1OC(=O)CCCCC1SCC3NC(=O)NC31)CCN1Cc3c(ccc4c3OCCO4)C[C@H]21.
What is the InChIKey of [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is UVMDOQMRPBTDTC-RGSBBMEXSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-36-24-14-19-18(8-9-33-15-20-17(12-22(19)33)6-7-23-29(20)38-11-10-37-23)13-25(24)39-27(34)5-3-2-4-26-28-21(16-40-26)31-30(35)32-28/h6-7,13-14,21-22,26,28H,2-5,8-12,15-16H2,1H3,(H2,31,32,35)/t21?,22-,26?,28?/m1/s1.
What are the key properties of [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 565.69 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 166057031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).