CID 173478248

C26H32BNO8 — CID 173478248

IUPAC—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)C1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C26H32BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,20,23H,9,14H2,1-6H3/b8-7?,11-10-/t15-,16+,20+,23?/m1/s1
InChIKeyDURYLFLOAWEYNG-YQSIIIEZSA-N
MW497.35 g/mol
LogP3.64
Rot. Bonds4

About CID 173478248

CID 173478248 (PubChem CID 173478248) has the molecular formula C26H32BNO8 and a molecular weight of 497.35 g/mol.

Molecular Properties

Compound NameCID 173478248
PubChem CID173478248
Molecular FormulaC26H32BNO8
Molecular Weight497.35 g/mol
Exact Mass497.22
IUPAC Name—
SMILES[B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)C1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C26H32BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,20,23H,9,14H2,1-6H3/b8-7?,11-10-/t15-,16+,20+,23?/m1/s1
InChIKeyDURYLFLOAWEYNG-YQSIIIEZSA-N
XLogP3.64
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 59466978
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CID 173470844
CID 173470844
tert-butyl N-[(5S,9R,13R,14S)-11-fluoro-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate
CID 91154229
(2E,11Z,13R)-10-hydroxy-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;methane;(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 159794507
(2E,5S,9S,11Z,13R,14S)-20-(difluoromethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 159772976
(5S,9R,13R,14S)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-phenyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90925793
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 90833514
(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 173470810
tert-butyl N-(2,3-dihydroxypropoxy)-N-[(2E,5S,9S,11Z,13R,14S)-7,7,13,14-tetramethyl-10,16-dioxo-18-sulfanyloxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]carbamate
CID 89200862
(5S,9S,11Z,13R,14S)-21-(3-hydroxypropyl)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaene-10,16-dione
CID 157219590

Frequently Asked Questions

What is the IUPAC name of CID 173478248?
The IUPAC name of CID 173478248 (CID 173478248) is not available.
What is the SMILES notation for CID 173478248?
The canonical SMILES for CID 173478248 is [B]C(=O)N(C)c1cc2c(c(OCOC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)C1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of CID 173478248?
The InChIKey is DURYLFLOAWEYNG-YQSIIIEZSA-N. The full InChI is InChI=1S/C26H32BNO8/c1-15-10-11-19(29)23-20(35-26(3,4)36-23)9-7-8-17-12-18(28(5)25(27)31)13-21(33-14-32-6)22(17)24(30)34-16(15)2/h7-8,10-13,15-16,20,23H,9,14H2,1-6H3/b8-7?,11-10-/t15-,16+,20+,23?/m1/s1.
What are the key properties of CID 173478248?
CID 173478248 has a molecular weight of 497.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173478248 is sourced from PubChem (CID 173478248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).