CID 86753646

C31H51O4Si — CID 86753646

IUPAC—
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCC(O[Si](C)C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H51O4Si/c1-20(32)34-28-15-14-26-29-21(10-8-9-11-27(30(2,3)4)35-36(6)7)18-22-19-23(33)12-13-24(22)25(29)16-17-31(26,28)5/h19,21,24-29H,8-18H2,1-7H3/t21-,24+,25-,26+,27?,28+,29-,31+/m1/s1
InChIKeyRGAADGQYESPLGT-FFDJASECSA-N
MW515.83 g/mol
LogP7.53
Rot. Bonds8

About CID 86753646

CID 86753646 (PubChem CID 86753646) has the molecular formula C31H51O4Si and a molecular weight of 515.83 g/mol.

Molecular Properties

Compound NameCID 86753646
PubChem CID86753646
Molecular FormulaC31H51O4Si
Molecular Weight515.83 g/mol
Exact Mass515.36
IUPAC Name—
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCC(O[Si](C)C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H51O4Si/c1-20(32)34-28-15-14-26-29-21(10-8-9-11-27(30(2,3)4)35-36(6)7)18-22-19-23(33)12-13-24(22)25(29)16-17-31(26,28)5/h19,21,24-29H,8-18H2,1-7H3/t21-,24+,25-,26+,27?,28+,29-,31+/m1/s1
InChIKeyRGAADGQYESPLGT-FFDJASECSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.83
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(7R,8R,9S,10R,13S,14S,17R)-7-(5-hydroxypentyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57134965
[(10R,13S,17S)-7-(9-bromononyl)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45114933
[(7R,9S,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] acetate
CID 22534
(7R,8R,9S,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-(9-chlorononyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174025640
[(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
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
[(8R,9S,14S,17S)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 143974673
[(8R,9R,10R,13S,14R,17R)-13-methyl-3-oxo-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124519404
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
CID 71207066
[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] decanoate
CID 16759309

Frequently Asked Questions

What is the IUPAC name of CID 86753646?
The IUPAC name of CID 86753646 (CID 86753646) is not available.
What is the SMILES notation for CID 86753646?
The canonical SMILES for CID 86753646 is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCC(O[Si](C)C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of CID 86753646?
The InChIKey is RGAADGQYESPLGT-FFDJASECSA-N. The full InChI is InChI=1S/C31H51O4Si/c1-20(32)34-28-15-14-26-29-21(10-8-9-11-27(30(2,3)4)35-36(6)7)18-22-19-23(33)12-13-24(22)25(29)16-17-31(26,28)5/h19,21,24-29H,8-18H2,1-7H3/t21-,24+,25-,26+,27?,28+,29-,31+/m1/s1.
What are the key properties of CID 86753646?
CID 86753646 has a molecular weight of 515.83 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86753646 is sourced from PubChem (CID 86753646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).