CID 160914626

C55H97BLiO5 — CID 160914626

IUPAC—
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[B].[H-].[Li+]
InChIInChI=1S/C28H48O3.C27H48O2.B.Li.H/c1-7-19-23-16-17(2)12-14-28(23,5)22-13-15-27(4)20(18(3)8-11-24(29)31-6)9-10-21(27)25(22)26(19)30;1-6-19-23-16-17(2)11-13-27(23,5)22-12-14-26(4)20(18(3)8-7-15-28)9-10-21(26)24(22)25(19)29;;;/h17-23,25-26,30H,7-16H2,1-6H3;17-25,28-29H,6-16H2,1-5H3;;;/q;;;+1;-1/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-;17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-;;;/m11.../s1
InChIKeyHGRMDGXEBXKKKJ-IXHMUYDKSA-N
MW856.13 g/mol
LogP9.51
Rot. Bonds10

About CID 160914626

CID 160914626 (PubChem CID 160914626) has the molecular formula C55H97BLiO5 and a molecular weight of 856.13 g/mol.

Molecular Properties

Compound NameCID 160914626
PubChem CID160914626
Molecular FormulaC55H97BLiO5
Molecular Weight856.13 g/mol
Exact Mass855.76
IUPAC Name—
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[B].[H-].[Li+]
InChIInChI=1S/C28H48O3.C27H48O2.B.Li.H/c1-7-19-23-16-17(2)12-14-28(23,5)22-13-15-27(4)20(18(3)8-11-24(29)31-6)9-10-21(27)25(22)26(19)30;1-6-19-23-16-17(2)11-13-27(23,5)22-12-14-26(4)20(18(3)8-7-15-28)9-10-21(26)24(22)25(19)29;;;/h17-23,25-26,30H,7-16H2,1-6H3;17-25,28-29H,6-16H2,1-5H3;;;/q;;;+1;-1/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-;17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-;;;/m11.../s1
InChIKeyHGRMDGXEBXKKKJ-IXHMUYDKSA-N
XLogP9.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.13
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142450697
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 121374023
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11102134
methyl (4R)-4-[(2S,3S,5S,6R,7R,10S,13R,17R)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146334682
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 161157528
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121369085
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 118549196
(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-4-iodobutan-2-yl]-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 121356094
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
methyl 4-[[(3R)-3-[(3R,5S,6R,7R,8S,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]carbonylamino]butanoate
CID 145165056
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158117572

Frequently Asked Questions

What is the IUPAC name of CID 160914626?
The IUPAC name of CID 160914626 (CID 160914626) is not available.
What is the SMILES notation for CID 160914626?
The canonical SMILES for CID 160914626 is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.[B].[H-].[Li+].
What is the InChIKey of CID 160914626?
The InChIKey is HGRMDGXEBXKKKJ-IXHMUYDKSA-N. The full InChI is InChI=1S/C28H48O3.C27H48O2.B.Li.H/c1-7-19-23-16-17(2)12-14-28(23,5)22-13-15-27(4)20(18(3)8-11-24(29)31-6)9-10-21(27)25(22)26(19)30;1-6-19-23-16-17(2)11-13-27(23,5)22-12-14-26(4)20(18(3)8-7-15-28)9-10-21(26)24(22)25(19)29;;;/h17-23,25-26,30H,7-16H2,1-6H3;17-25,28-29H,6-16H2,1-5H3;;;/q;;;+1;-1/t17-,18-,19-,20-,21+,22+,23+,25+,26-,27-,28-;17-,18-,19-,20-,21+,22+,23+,24+,25-,26-,27-;;;/m11.../s1.
What are the key properties of CID 160914626?
CID 160914626 has a molecular weight of 856.13 g/mol, XLogP of 9.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160914626 is sourced from PubChem (CID 160914626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).