CID 10371264

C36H46FeO2Si+2 — CID 10371264

IUPAC—
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H41O2Si.C5H5.Fe/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22;1-2-4-5-3-1;/h7-10,12,14,21,26-28,32H,11,13,16-18,20H2,1-6H3;1-5H;/q;;+2/t26-,27-,28+,30+,31?;;/m1../s1
InChIKeyMEUVMICUCKLWNB-KJEQHJMCSA-N
MW594.69 g/mol
LogP8.09
Rot. Bonds2

About CID 10371264

CID 10371264 (PubChem CID 10371264) has the molecular formula C36H46FeO2Si+2 and a molecular weight of 594.69 g/mol.

Molecular Properties

Compound NameCID 10371264
PubChem CID10371264
Molecular FormulaC36H46FeO2Si+2
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H41O2Si.C5H5.Fe/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22;1-2-4-5-3-1;/h7-10,12,14,21,26-28,32H,11,13,16-18,20H2,1-6H3;1-5H;/q;;+2/t26-,27-,28+,30+,31?;;/m1../s1
InChIKeyMEUVMICUCKLWNB-KJEQHJMCSA-N
XLogP8.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-(2-cyclopenta-1,3-dien-1-ylethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 101218446
(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
CID 10762626
(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44512288
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile
CID 58622018
2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
CID 70793879
2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethanol
CID 66959715
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
CID 100937382
CID 100937382

Frequently Asked Questions

What is the IUPAC name of CID 10371264?
The IUPAC name of CID 10371264 (CID 10371264) is not available.
What is the SMILES notation for CID 10371264?
The canonical SMILES for CID 10371264 is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(O)C#C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10371264?
The InChIKey is MEUVMICUCKLWNB-KJEQHJMCSA-N. The full InChI is InChI=1S/C31H41O2Si.C5H5.Fe/c1-29(2,3)34(5,6)33-24-12-14-25-23(21-24)11-13-27-26(25)16-18-30(4)28(27)17-20-31(30,32)19-15-22-9-7-8-10-22;1-2-4-5-3-1;/h7-10,12,14,21,26-28,32H,11,13,16-18,20H2,1-6H3;1-5H;/q;;+2/t26-,27-,28+,30+,31?;;/m1../s1.
What are the key properties of CID 10371264?
CID 10371264 has a molecular weight of 594.69 g/mol, XLogP of 8.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10371264 is sourced from PubChem (CID 10371264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).