CID 162251197

C69H119BCeCl4NNaO12Si2 — CID 162251197

IUPAC—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.C[C@]12CC[C@H](O)CC1=CC(O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O.Cl[Ce](Cl)Cl.NCl.[B].[H-].[Na+]
InChIInChI=1S/C25H44O4Si.C25H42O4Si.C19H30O4.B.Ce.ClH2N.3ClH.Na.H/c2*1-23(2,3)30(6,7)29-16-8-10-24(4)15(12-16)13-19(26)21-17(24)9-11-25(5)18(21)14-20(27)22(25)28;1-18-5-3-11(20)7-10(18)8-14(21)16-12(18)4-6-19(2)13(16)9-15(22)17(19)23;;;1-2;;;;;/h13,16-22,26-28H,8-12,14H2,1-7H3;13,16-18,20-22,27-28H,8-12,14H2,1-7H3;8,11-17,20-23H,3-7,9H2,1-2H3;;;2H2;3*1H;;/q;;;;+3;;;;;+1;-1/p-3/t16-,17?,18?,19?,20+,21?,22-,24-,25-;16-,17?,18?,20+,21?,22-,24-,25-;11-,12?,13?,14?,15+,16?,17-,18-,19-;;;;;;;;/m000......../s1
InChIKeyWQKVDXWVKVZFOE-RRSVYNCXSA-K
MW1526.61 g/mol
LogP10.01
Rot. Bonds4

About CID 162251197

CID 162251197 (PubChem CID 162251197) has the molecular formula C69H119BCeCl4NNaO12Si2 and a molecular weight of 1526.61 g/mol.

Molecular Properties

Compound NameCID 162251197
PubChem CID162251197
Molecular FormulaC69H119BCeCl4NNaO12Si2
Molecular Weight1526.61 g/mol
Exact Mass1523.61
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.C[C@]12CC[C@H](O)CC1=CC(O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O.Cl[Ce](Cl)Cl.NCl.[B].[H-].[Na+]
InChIInChI=1S/C25H44O4Si.C25H42O4Si.C19H30O4.B.Ce.ClH2N.3ClH.Na.H/c2*1-23(2,3)30(6,7)29-16-8-10-24(4)15(12-16)13-19(26)21-17(24)9-11-25(5)18(21)14-20(27)22(25)28;1-18-5-3-11(20)7-10(18)8-14(21)16-12(18)4-6-19(2)13(16)9-15(22)17(19)23;;;1-2;;;;;/h13,16-22,26-28H,8-12,14H2,1-7H3;13,16-18,20-22,27-28H,8-12,14H2,1-7H3;8,11-17,20-23H,3-7,9H2,1-2H3;;;2H2;3*1H;;/q;;;;+3;;;;;+1;-1/p-3/t16-,17?,18?,19?,20+,21?,22-,24-,25-;16-,17?,18?,20+,21?,22-,24-,25-;11-,12?,13?,14?,15+,16?,17-,18-,19-;;;;;;;;/m000......../s1
InChIKeyWQKVDXWVKVZFOE-RRSVYNCXSA-K
XLogP10.01
TPSA243.62 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001526.61
LogP ≤ 510.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 11245679
(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
S-[(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] ethanethioate
CID 101002010
[(8S,9S,10R,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22875686
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124903415

Frequently Asked Questions

What is the IUPAC name of CID 162251197?
The IUPAC name of CID 162251197 (CID 162251197) is not available.
What is the SMILES notation for CID 162251197?
The canonical SMILES for CID 162251197 is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(=O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC(O)C3C2CC[C@@]2(C)C3C[C@@H](O)[C@@H]2O)C1.C[C@]12CC[C@H](O)CC1=CC(O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O.Cl[Ce](Cl)Cl.NCl.[B].[H-].[Na+].
What is the InChIKey of CID 162251197?
The InChIKey is WQKVDXWVKVZFOE-RRSVYNCXSA-K. The full InChI is InChI=1S/C25H44O4Si.C25H42O4Si.C19H30O4.B.Ce.ClH2N.3ClH.Na.H/c2*1-23(2,3)30(6,7)29-16-8-10-24(4)15(12-16)13-19(26)21-17(24)9-11-25(5)18(21)14-20(27)22(25)28;1-18-5-3-11(20)7-10(18)8-14(21)16-12(18)4-6-19(2)13(16)9-15(22)17(19)23;;;1-2;;;;;/h13,16-22,26-28H,8-12,14H2,1-7H3;13,16-18,20-22,27-28H,8-12,14H2,1-7H3;8,11-17,20-23H,3-7,9H2,1-2H3;;;2H2;3*1H;;/q;;;;+3;;;;;+1;-1/p-3/t16-,17?,18?,19?,20+,21?,22-,24-,25-;16-,17?,18?,20+,21?,22-,24-,25-;11-,12?,13?,14?,15+,16?,17-,18-,19-;;;;;;;;/m000......../s1.
What are the key properties of CID 162251197?
CID 162251197 has a molecular weight of 1526.61 g/mol, XLogP of 10.01, 4 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162251197 is sourced from PubChem (CID 162251197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).