CID 168918248

C41H66B2F2N2O4S — CID 168918248

IUPAC—
SMILESC=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS
InChIInChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3)
InChIKeyAPWRPIMJZIJENS-UHFFFAOYSA-N
MW742.68 g/mol
LogP8.28
Rot. Bonds7

About CID 168918248

CID 168918248 (PubChem CID 168918248) has the molecular formula C41H66B2F2N2O4S and a molecular weight of 742.68 g/mol.

Molecular Properties

Compound NameCID 168918248
PubChem CID168918248
Molecular FormulaC41H66B2F2N2O4S
Molecular Weight742.68 g/mol
Exact Mass742.49
IUPAC Name—
SMILESC=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS
InChIInChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3)
InChIKeyAPWRPIMJZIJENS-UHFFFAOYSA-N
XLogP8.28
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.68
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 168918152
CID 168918152
CID 168917723
CID 168917723
(2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
CID 168918226
(8R,9S,13S,14S)-2-(5-bromopentyl)-13-methyl-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54423622
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 164682848
(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
CID 102095760
(4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-9-prop-2-enyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 11609517
(8R,9S,13S,14S)-3-methoxy-13-methyl-2-(3-oxopentyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90937716

Frequently Asked Questions

What is the IUPAC name of CID 168918248?
The IUPAC name of CID 168918248 (CID 168918248) is not available.
What is the SMILES notation for CID 168918248?
The canonical SMILES for CID 168918248 is C=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS.
What is the InChIKey of CID 168918248?
The InChIKey is APWRPIMJZIJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3).
What are the key properties of CID 168918248?
CID 168918248 has a molecular weight of 742.68 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918248 is sourced from PubChem (CID 168918248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).