CID 142018343

C21H31BO4 — CID 142018343

IUPAC—
SMILES[B][C@@H]1CC2C3C(O)C=C4C[C@@H](O)CC[C@@H]4C3CC[C@]2(C)[C@H]1OC(=O)CC
InChIInChI=1S/C21H31BO4/c1-3-18(25)26-20-16(22)10-15-19-14(6-7-21(15,20)2)13-5-4-12(23)8-11(13)9-17(19)24/h9,12-17,19-20,23-24H,3-8,10H2,1-2H3/t12-,13-,14?,15?,16+,17?,19?,20-,21-/m0/s1
InChIKeySWCFFQLWCFHJEH-ZQWAZMPHSA-N
MW358.29 g/mol
LogP2.78
Rot. Bonds2

About CID 142018343

CID 142018343 (PubChem CID 142018343) has the molecular formula C21H31BO4 and a molecular weight of 358.29 g/mol.

Molecular Properties

Compound NameCID 142018343
PubChem CID142018343
Molecular FormulaC21H31BO4
Molecular Weight358.29 g/mol
Exact Mass358.23
IUPAC Name—
SMILES[B][C@@H]1CC2C3C(O)C=C4C[C@@H](O)CC[C@@H]4C3CC[C@]2(C)[C@H]1OC(=O)CC
InChIInChI=1S/C21H31BO4/c1-3-18(25)26-20-16(22)10-15-19-14(6-7-21(15,20)2)13-5-4-12(23)8-11(13)9-17(19)24/h9,12-17,19-20,23-24H,3-8,10H2,1-2H3/t12-,13-,14?,15?,16+,17?,19?,20-,21-/m0/s1
InChIKeySWCFFQLWCFHJEH-ZQWAZMPHSA-N
XLogP2.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 11178583
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(3S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 16141
[(1S)-1-[(2S,4aS,4bR,7R,10S,10aR)-7-hydroxy-1,2,10-trimethyl-3,4,4a,4b,5,6,7,8,10,10a-decahydro-1H-phenanthren-2-yl]ethyl] acetate
CID 67783302
[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
CID 163762213
[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
CID 158003781
[(3S,10S,13S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 11441733
[(2S,5S,14S,15R)-9-hydroxy-2,15-dimethyl-14-propanoyloxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl] pentanoate
CID 42621199
(5,7-dihydroxy-10,14-dimethyl-15-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecanyl) propanoate
CID 126763698
(3-hydroxy-7,13-dimethyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) methyl carbonate
CID 170031683
[(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10S,13S,16R,17R)-16-bromo-7-hydroxy-10,13-dimethyl-3-(5-oxopentoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 159712284
(3R,8R,9S,10R,13S,14S)-17-amino-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
CID 90996433

Frequently Asked Questions

What is the IUPAC name of CID 142018343?
The IUPAC name of CID 142018343 (CID 142018343) is not available.
What is the SMILES notation for CID 142018343?
The canonical SMILES for CID 142018343 is [B][C@@H]1CC2C3C(O)C=C4C[C@@H](O)CC[C@@H]4C3CC[C@]2(C)[C@H]1OC(=O)CC.
What is the InChIKey of CID 142018343?
The InChIKey is SWCFFQLWCFHJEH-ZQWAZMPHSA-N. The full InChI is InChI=1S/C21H31BO4/c1-3-18(25)26-20-16(22)10-15-19-14(6-7-21(15,20)2)13-5-4-12(23)8-11(13)9-17(19)24/h9,12-17,19-20,23-24H,3-8,10H2,1-2H3/t12-,13-,14?,15?,16+,17?,19?,20-,21-/m0/s1.
What are the key properties of CID 142018343?
CID 142018343 has a molecular weight of 358.29 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142018343 is sourced from PubChem (CID 142018343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).