CID 167557229

C141H239B6I4N2NaO21Rh2U — CID 167557229

IUPAC—
SMILESC.C.C#CB(C)I.C#CB(I)C#C.C1CCOC1.CB(C)I.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1O.C[B]I.C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.[2H][B].[B].[H-].[Na+].[Rh].[Rh].[U]
InChIInChI=1S/C25H42O2.C24H38N2O3.C24H40O3.C24H38O3.C20H32O.C4H2BI.C4H8O.C3H4BI.C2H6BI.4C2H4O2.CH3BI.2CH4.BH.B.Na.2Rh.U.H/c1-5-27-24(26)19-7-6-8-23-22-12-10-18-15-16(2)9-11-20(18)21(22)13-14-25(23,4)17(19)3;1-4-29-22(27)21(26-25)24(28)12-5-6-20-19-10-8-16-14-15(2)7-9-17(16)18(19)11-13-23(20,24)3;2*1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25;1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20(2)18(17)4-3-5-19(20)21;1-3-5(6)4-2;1-2-4-5-3-1;1-3-4(2)5;1-3(2)4;4*1-2(3)4;1-2-3;;;;;;;;;/h16-23H,5-15H2,1-4H3;15-20,28H,4-14H2,1-3H3;15-22,25H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;13-18H,3-12H2,1-2H3;1-2H;1-4H2;1H,2H3;1-2H3;4*1H3,(H,3,4);1H3;2*1H4;1H;;;;;;/q;;;;;;;;;;;;;;;;;;+1;;;;-1/t16-,17?,18-,19?,20+,21-,22-,23+,25-;15-,16-,17+,18-,19-,20+,23+,24?;15-,16-,17+,18-,19-,20?,21+,22?,24+;15-,16-,17+,18-,19-,20?,21+,24+;13-,14+,15+,16-,17-,18+,20+;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;;;;;;;;;;;;1D;;;;;;
InChIKeyDRYDLXOHAYPMDW-DCDHZWIKSA-N
MW3338.78 g/mol
LogP30.21
Rot. Bonds9

About CID 167557229

CID 167557229 (PubChem CID 167557229) has the molecular formula C141H239B6I4N2NaO21Rh2U and a molecular weight of 3338.78 g/mol.

Molecular Properties

Compound NameCID 167557229
PubChem CID167557229
Molecular FormulaC141H239B6I4N2NaO21Rh2U
Molecular Weight3338.78 g/mol
Exact Mass3338.30
IUPAC Name—
SMILESC.C.C#CB(C)I.C#CB(I)C#C.C1CCOC1.CB(C)I.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1O.C[B]I.C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.[2H][B].[B].[H-].[Na+].[Rh].[Rh].[U]
InChIInChI=1S/C25H42O2.C24H38N2O3.C24H40O3.C24H38O3.C20H32O.C4H2BI.C4H8O.C3H4BI.C2H6BI.4C2H4O2.CH3BI.2CH4.BH.B.Na.2Rh.U.H/c1-5-27-24(26)19-7-6-8-23-22-12-10-18-15-16(2)9-11-20(18)21(22)13-14-25(23,4)17(19)3;1-4-29-22(27)21(26-25)24(28)12-5-6-20-19-10-8-16-14-15(2)7-9-17(16)18(19)11-13-23(20,24)3;2*1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25;1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20(2)18(17)4-3-5-19(20)21;1-3-5(6)4-2;1-2-4-5-3-1;1-3-4(2)5;1-3(2)4;4*1-2(3)4;1-2-3;;;;;;;;;/h16-23H,5-15H2,1-4H3;15-20,28H,4-14H2,1-3H3;15-22,25H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;13-18H,3-12H2,1-2H3;1-2H;1-4H2;1H,2H3;1-2H3;4*1H3,(H,3,4);1H3;2*1H4;1H;;;;;;/q;;;;;;;;;;;;;;;;;;+1;;;;-1/t16-,17?,18-,19?,20+,21-,22-,23+,25-;15-,16-,17+,18-,19-,20+,23+,24?;15-,16-,17+,18-,19-,20?,21+,22?,24+;15-,16-,17+,18-,19-,20?,21+,24+;13-,14+,15+,16-,17-,18+,20+;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;;;;;;;;;;;;1D;;;;;;
InChIKeyDRYDLXOHAYPMDW-DCDHZWIKSA-N
XLogP30.21
TPSA374.63 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003338.78
LogP ≤ 530.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 167557229 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1R,2S,8S,11R,12S,15R,17R)-8,15-dimethyl-7-oxotetracyclo[9.8.0.02,8.012,17]nonadecane-6-carboxylate
CID 167557231
CID 167667665
CID 167667665
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238
12a-methyl-8-propyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 155752461
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(ethoxymethyl)-8-hydroxy-12a-methyl-1-oxo-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 159520338
ethyl 2-diazo-2-[(5S,8R,9S,10S,13S,14S)-3-(1-diazopropyl)-3,17-dihydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate
CID 167407585
(8R)-3,13-dimethyl-N-(oxan-4-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 170198665
N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
CID 101165256
(3R,5R,8R,9R,10S,13S,14S)-1,1-dideuterio-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91193835
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337

Frequently Asked Questions

What is the IUPAC name of CID 167557229?
The IUPAC name of CID 167557229 (CID 167557229) is not available.
What is the SMILES notation for CID 167557229?
The canonical SMILES for CID 167557229 is C.C.C#CB(C)I.C#CB(I)C#C.C1CCOC1.CB(C)I.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1C.CCOC(=O)C1CCC[C@H]2[C@@H]3CC[C@@H]4C[C@H](C)CC[C@@H]4[C@H]3CC[C@]2(C)C1O.C[B]I.C[C@@H]1CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.[2H][B].[B].[H-].[Na+].[Rh].[Rh].[U].
What is the InChIKey of CID 167557229?
The InChIKey is DRYDLXOHAYPMDW-DCDHZWIKSA-N. The full InChI is InChI=1S/C25H42O2.C24H38N2O3.C24H40O3.C24H38O3.C20H32O.C4H2BI.C4H8O.C3H4BI.C2H6BI.4C2H4O2.CH3BI.2CH4.BH.B.Na.2Rh.U.H/c1-5-27-24(26)19-7-6-8-23-22-12-10-18-15-16(2)9-11-20(18)21(22)13-14-25(23,4)17(19)3;1-4-29-22(27)21(26-25)24(28)12-5-6-20-19-10-8-16-14-15(2)7-9-17(16)18(19)11-13-23(20,24)3;2*1-4-27-23(26)20-6-5-7-21-19-11-9-16-14-15(2)8-10-17(16)18(19)12-13-24(21,3)22(20)25;1-13-6-8-15-14(12-13)7-9-17-16(15)10-11-20(2)18(17)4-3-5-19(20)21;1-3-5(6)4-2;1-2-4-5-3-1;1-3-4(2)5;1-3(2)4;4*1-2(3)4;1-2-3;;;;;;;;;/h16-23H,5-15H2,1-4H3;15-20,28H,4-14H2,1-3H3;15-22,25H,4-14H2,1-3H3;15-21H,4-14H2,1-3H3;13-18H,3-12H2,1-2H3;1-2H;1-4H2;1H,2H3;1-2H3;4*1H3,(H,3,4);1H3;2*1H4;1H;;;;;;/q;;;;;;;;;;;;;;;;;;+1;;;;-1/t16-,17?,18-,19?,20+,21-,22-,23+,25-;15-,16-,17+,18-,19-,20+,23+,24?;15-,16-,17+,18-,19-,20?,21+,22?,24+;15-,16-,17+,18-,19-,20?,21+,24+;13-,14+,15+,16-,17-,18+,20+;;;;;;;;;;;;;;;;;;/m11111................../s1/i;;;;;;;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 167557229?
CID 167557229 has a molecular weight of 3338.78 g/mol, XLogP of 30.21, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167557229 is sourced from PubChem (CID 167557229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).