CID 169423931

C20H32BO3 — CID 169423931

IUPAC—
SMILESC.COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.[B].[H][2H]
InChIInChI=1S/C19H26O3.CH4.B.H2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12;;;/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3;1H4;;1H/t12?,13?,15?,18-,19-;;;/m0.../s1/i;;;1+1
InChIKeyBROFCRGIGWQHHW-RXIXSEOFSA-N
MW332.29 g/mol
LogP4.12
Rot. Bonds1

About CID 169423931

CID 169423931 (PubChem CID 169423931) has the molecular formula C20H32BO3 and a molecular weight of 332.29 g/mol.

Molecular Properties

Compound NameCID 169423931
PubChem CID169423931
Molecular FormulaC20H32BO3
Molecular Weight332.29 g/mol
Exact Mass332.25
IUPAC Name—
SMILESC.COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.[B].[H][2H]
InChIInChI=1S/C19H26O3.CH4.B.H2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12;;;/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3;1H4;;1H/t12?,13?,15?,18-,19-;;;/m0.../s1/i;;;1+1
InChIKeyBROFCRGIGWQHHW-RXIXSEOFSA-N
XLogP4.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(13S)-13-methyl-2-(2,2,2-trifluoroethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54301289
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
(8R,9S,13S,14S,17S)-3-butoxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70796062
(8R,9S,13S,14S,17S)-13-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10983460
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of CID 169423931?
The IUPAC name of CID 169423931 (CID 169423931) is not available.
What is the SMILES notation for CID 169423931?
The canonical SMILES for CID 169423931 is C.COc1cc2c(cc1O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.[B].[H][2H].
What is the InChIKey of CID 169423931?
The InChIKey is BROFCRGIGWQHHW-RXIXSEOFSA-N. The full InChI is InChI=1S/C19H26O3.CH4.B.H2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12;;;/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3;1H4;;1H/t12?,13?,15?,18-,19-;;;/m0.../s1/i;;;1+1.
What are the key properties of CID 169423931?
CID 169423931 has a molecular weight of 332.29 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169423931 is sourced from PubChem (CID 169423931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).