CID 137119277

C29H34N3O7Si — CID 137119277

IUPAC—
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCCCCCCC(=O)NO)cc1c2[Si](C)C
InChIInChI=1S/C29H34N3O7Si/c1-4-29(36)21-14-23-25-19(15-32(23)27(34)20(21)16-39-28(29)35)26(40(2)3)18-13-17(10-11-22(18)30-25)38-12-8-6-5-7-9-24(33)31-37/h10-11,13-14,36-37H,4-9,12,15-16H2,1-3H3,(H,31,33)
InChIKeyAOBNEJOPUXYCIH-UHFFFAOYSA-N
MW564.69 g/mol
LogP2.88
Rot. Bonds10

About CID 137119277

CID 137119277 (PubChem CID 137119277) has the molecular formula C29H34N3O7Si and a molecular weight of 564.69 g/mol.

Molecular Properties

Compound NameCID 137119277
PubChem CID137119277
Molecular FormulaC29H34N3O7Si
Molecular Weight564.69 g/mol
Exact Mass564.22
IUPAC Name—
SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCCCCCCC(=O)NO)cc1c2[Si](C)C
InChIInChI=1S/C29H34N3O7Si/c1-4-29(36)21-14-23-25-19(15-32(23)27(34)20(21)16-39-28(29)35)26(40(2)3)18-13-17(10-11-22(18)30-25)38-12-8-6-5-7-9-24(33)31-37/h10-11,13-14,36-37H,4-9,12,15-16H2,1-3H3,(H,31,33)
InChIKeyAOBNEJOPUXYCIH-UHFFFAOYSA-N
XLogP2.88
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] heptanoate
CID 59667323
2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 174325350
(19S)-19-ethyl-19-hydroxy-7-methoxy-10-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 57181553
(19S)-7-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]peroxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155779325
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 11133259
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155483007
hexadecyl 2-[2-[[(19R)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-2-oxoethoxy]acetate
CID 86297908
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] [(9Z,12Z)-octadeca-9,12-dienyl] carbonate
CID 59516351
10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56657487
8-[4-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl]triazol-1-yl]-N-trityloxyoctanamide
CID 71624958
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-methoxycarbamate
CID 87770540
(19S)-10-cycloheptyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 45269038

Frequently Asked Questions

What is the IUPAC name of CID 137119277?
The IUPAC name of CID 137119277 (CID 137119277) is not available.
What is the SMILES notation for CID 137119277?
The canonical SMILES for CID 137119277 is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OCCCCCCC(=O)NO)cc1c2[Si](C)C.
What is the InChIKey of CID 137119277?
The InChIKey is AOBNEJOPUXYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N3O7Si/c1-4-29(36)21-14-23-25-19(15-32(23)27(34)20(21)16-39-28(29)35)26(40(2)3)18-13-17(10-11-22(18)30-25)38-12-8-6-5-7-9-24(33)31-37/h10-11,13-14,36-37H,4-9,12,15-16H2,1-3H3,(H,31,33).
What are the key properties of CID 137119277?
CID 137119277 has a molecular weight of 564.69 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137119277 is sourced from PubChem (CID 137119277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).