CID 11605276

C28H30BNO5 — CID 11605276

IUPAC—
SMILES[B]C1Cc2ccc(OC)c(OC)c2CN(Cc2ccc(OC)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C28H30BNO5/c1-31-21-7-4-18(5-8-21)15-30-11-10-20-13-26-27(35-17-34-26)14-22(20)24(29)12-19-6-9-25(32-2)28(33-3)23(19)16-30/h4-9,13-14,24H,10-12,15-17H2,1-3H3
InChIKeyRESCGQWZKOHDLS-UHFFFAOYSA-N
MW471.36 g/mol
LogP4.45
Rot. Bonds5

About CID 11605276

CID 11605276 (PubChem CID 11605276) has the molecular formula C28H30BNO5 and a molecular weight of 471.36 g/mol.

Molecular Properties

Compound NameCID 11605276
PubChem CID11605276
Molecular FormulaC28H30BNO5
Molecular Weight471.36 g/mol
Exact Mass471.22
IUPAC Name—
SMILES[B]C1Cc2ccc(OC)c(OC)c2CN(Cc2ccc(OC)cc2)CCc2cc3c(cc21)OCO3
InChIInChI=1S/C28H30BNO5/c1-31-21-7-4-18(5-8-21)15-30-11-10-20-13-26-27(35-17-34-26)14-22(20)24(29)12-19-6-9-25(32-2)28(33-3)23(19)16-30/h4-9,13-14,24H,10-12,15-17H2,1-3H3
InChIKeyRESCGQWZKOHDLS-UHFFFAOYSA-N
XLogP4.45
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16,17-dimethoxy-21-[2-(4-methoxyphenyl)ethyl]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 66842222
6-[(4-methoxyphenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 15690617
(1R)-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 6919571
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
(1S,14R)-16,17-dimethoxy-14-methyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 11279643
(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
16-[(2,5-difluorophenyl)methoxy]-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-hexaene
CID 164611088
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 139600560
6-[(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)oxy]-5-methylpyridin-3-amine
CID 46834581
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
(17-methoxy-5,6-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-16-yl) 4-methoxybenzoate
CID 89454353
ethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl)propanoate
CID 70306345

Frequently Asked Questions

What is the IUPAC name of CID 11605276?
The IUPAC name of CID 11605276 (CID 11605276) is not available.
What is the SMILES notation for CID 11605276?
The canonical SMILES for CID 11605276 is [B]C1Cc2ccc(OC)c(OC)c2CN(Cc2ccc(OC)cc2)CCc2cc3c(cc21)OCO3.
What is the InChIKey of CID 11605276?
The InChIKey is RESCGQWZKOHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BNO5/c1-31-21-7-4-18(5-8-21)15-30-11-10-20-13-26-27(35-17-34-26)14-22(20)24(29)12-19-6-9-25(32-2)28(33-3)23(19)16-30/h4-9,13-14,24H,10-12,15-17H2,1-3H3.
What are the key properties of CID 11605276?
CID 11605276 has a molecular weight of 471.36 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11605276 is sourced from PubChem (CID 11605276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).