CID 168917965

C41H63B3FNO6S — CID 168917965

IUPAC—
SMILESCC.CC.CC12CCC3c4ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)cc4CCC3C1CCC2O.CCC(C)(C)C.[B]C([B])(C)C([B])(F)CCCS
InChIInChI=1S/C25H27NO6.C6H10B3FS.C6H14.2C2H6/c1-25-13-12-20-19-9-7-18(14-15(19)2-8-21(20)22(25)10-11-23(25)27)32-24(28)31-17-5-3-16(4-6-17)26(29)30;1-5(7,8)6(9,10)3-2-4-11;1-5-6(2,3)4;2*1-2/h3-7,9,14,20-23,27H,2,8,10-13H2,1H3;11H,2-4H2,1H3;5H2,1-4H3;2*1-2H3
InChIKeyDUBCUPZCSHQXHT-UHFFFAOYSA-N
MW749.46 g/mol
LogP10.89
Rot. Bonds7

About CID 168917965

CID 168917965 (PubChem CID 168917965) has the molecular formula C41H63B3FNO6S and a molecular weight of 749.46 g/mol.

Molecular Properties

Compound NameCID 168917965
PubChem CID168917965
Molecular FormulaC41H63B3FNO6S
Molecular Weight749.46 g/mol
Exact Mass749.46
IUPAC Name—
SMILESCC.CC.CC12CCC3c4ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)cc4CCC3C1CCC2O.CCC(C)(C)C.[B]C([B])(C)C([B])(F)CCCS
InChIInChI=1S/C25H27NO6.C6H10B3FS.C6H14.2C2H6/c1-25-13-12-20-19-9-7-18(14-15(19)2-8-21(20)22(25)10-11-23(25)27)32-24(28)31-17-5-3-16(4-6-17)26(29)30;1-5(7,8)6(9,10)3-2-4-11;1-5-6(2,3)4;2*1-2/h3-7,9,14,20-23,27H,2,8,10-13H2,1H3;11H,2-4H2,1H3;5H2,1-4H3;2*1-2H3
InChIKeyDUBCUPZCSHQXHT-UHFFFAOYSA-N
XLogP10.89
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.46
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
ethane;(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 153367199
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(3R)-3-amino-4-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 58795699
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944

Frequently Asked Questions

What is the IUPAC name of CID 168917965?
The IUPAC name of CID 168917965 (CID 168917965) is not available.
What is the SMILES notation for CID 168917965?
The canonical SMILES for CID 168917965 is CC.CC.CC12CCC3c4ccc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)cc4CCC3C1CCC2O.CCC(C)(C)C.[B]C([B])(C)C([B])(F)CCCS.
What is the InChIKey of CID 168917965?
The InChIKey is DUBCUPZCSHQXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6.C6H10B3FS.C6H14.2C2H6/c1-25-13-12-20-19-9-7-18(14-15(19)2-8-21(20)22(25)10-11-23(25)27)32-24(28)31-17-5-3-16(4-6-17)26(29)30;1-5(7,8)6(9,10)3-2-4-11;1-5-6(2,3)4;2*1-2/h3-7,9,14,20-23,27H,2,8,10-13H2,1H3;11H,2-4H2,1H3;5H2,1-4H3;2*1-2H3.
What are the key properties of CID 168917965?
CID 168917965 has a molecular weight of 749.46 g/mol, XLogP of 10.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168917965 is sourced from PubChem (CID 168917965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).