CID 58291588

C23H22BN2O5 — CID 58291588

IUPAC—
SMILESC[B]O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC
InChIInChI=1S/C23H22BN2O5/c1-4-13-14-8-12(27)6-7-18(14)25-20-15(13)10-26-19(20)9-17-16(21(26)28)11-30-22(29)23(17,5-2)31-24-3/h6-9,27H,4-5,10-11H2,1-3H3/t23-/m0/s1
InChIKeyNONIDKQAQBZIHT-QHCPKHFHSA-N
MW417.25 g/mol
LogP3.04
Rot. Bonds4

About CID 58291588

CID 58291588 (PubChem CID 58291588) has the molecular formula C23H22BN2O5 and a molecular weight of 417.25 g/mol.

Molecular Properties

Compound NameCID 58291588
PubChem CID58291588
Molecular FormulaC23H22BN2O5
Molecular Weight417.25 g/mol
Exact Mass417.16
IUPAC Name—
SMILESC[B]O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC
InChIInChI=1S/C23H22BN2O5/c1-4-13-14-8-12(27)6-7-18(14)25-20-15(13)10-26-19(20)9-17-16(21(26)28)11-30-22(29)23(17,5-2)31-24-3/h6-9,27H,4-5,10-11H2,1-3H3/t23-/m0/s1
InChIKeyNONIDKQAQBZIHT-QHCPKHFHSA-N
XLogP3.04
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 58332818
CID 58332818
[(19S)-10,19-diethyl-7-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-19-yl] hydrogen carbonate
CID 126663211
(10,19-diethyl-7-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-19-yl) carbonochloridate
CID 90191282
[(19S)-10,19-diethyl-7-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-19-yl] carbamate
CID 139468397
(19S)-10,19-diethyl-7-hydroxy-19-methyl-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 166974475
[(19S)-10,19-diethyl-7-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-19-yl] 4-oxohexanoate
CID 58387812
[(19S)-10,19-diethyl-7-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-19-yl] 2-(propanoylamino)acetate;molecular hydrogen
CID 143734630
[(19S)-10,19-diethyl-7-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-19-yl] 2-(ethyldisulfanyl)ethyl carbonate
CID 167631649
[(19S)-10-ethyl-7-hydroxy-19-methyl-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-19-yl] methyl carbonate
CID 163542628
[(19R)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 167261096
(19S)-10,19-diethyl-7-methoxy-19-sulfanyloxy-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 59882187
[(19S)-10,19-diethyl-7-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-19-yl] 2-[(4-methylphenyl)methoxycarbonylamino]acetate
CID 59758183

Frequently Asked Questions

What is the IUPAC name of CID 58291588?
The IUPAC name of CID 58291588 (CID 58291588) is not available.
What is the SMILES notation for CID 58291588?
The canonical SMILES for CID 58291588 is C[B]O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2CC.
What is the InChIKey of CID 58291588?
The InChIKey is NONIDKQAQBZIHT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22BN2O5/c1-4-13-14-8-12(27)6-7-18(14)25-20-15(13)10-26-19(20)9-17-16(21(26)28)11-30-22(29)23(17,5-2)31-24-3/h6-9,27H,4-5,10-11H2,1-3H3/t23-/m0/s1.
What are the key properties of CID 58291588?
CID 58291588 has a molecular weight of 417.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58291588 is sourced from PubChem (CID 58291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).