CID 167667665

C145H247I6KLiN4NaO35Rh2S — CID 167667665

IUPAC—
SMILESC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)[C-]=[N+]=[N-].CO.CO.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CC[C@@H]43)CO5)[C@@H]1CCC2=O.C[O-].C[S+](C)(C)=O.I.I.I.I.I.[I-].[K+].[Li+].[Na+].[OH-].[Rh].[Rh]
InChIInChI=1S/C24H38N2O5.C24H38O5.C21H34O3.C20H32O3.C19H28O2.C18H26O2.C4H5N2O2.C3H9OS.4C2H4O2.2CH4O.CH3O.CH4.6HI.K.Li.Na.H2O.2Rh/c1-4-31-21(27)20(26-25)24(29)12-9-19-18-6-5-15-13-23(28,14-30-3)11-8-16(15)17(18)7-10-22(19,24)2;1-4-29-22(26)19-7-8-20-18-6-5-15-13-24(27,14-28-3)12-10-16(15)17(18)9-11-23(20,2)21(19)25;1-20-10-8-16-15-9-11-21(23,13-24-2)12-14(15)6-7-17(16)18(20)4-3-5-19(20)22;1-19-9-7-15-14-8-10-20(22,12-23-2)11-13(14)3-4-16(15)17(19)5-6-18(19)21;1-18-8-6-14-13-7-9-19(11-21-19)10-12(13)2-3-15(14)16(18)4-5-17(18)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2-8-4(7)3-6-5;1-5(2,3)4;4*1-2(3)4;3*1-2;;;;;;;;;;;;;/h15-19,28-29H,4-14H2,1-3H3;15-20,27H,4-14H2,1-3H3;14-18,23H,3-13H2,1-2H3;13-17,22H,3-12H2,1-2H3;12-16H,2-11H2,1H3;11,13-16H,2-10H2,1H3;2H2,1H3;1-3H3;4*1H3,(H,3,4);2*2H,1H3;1H3;1H4;6*1H;;;;1H2;;/q;;;;;;-1;+1;;;;;;;-1;;;;;;;;3*+1;;;/p-2/t15-,16-,17+,18+,19-,22-,23+,24?;15-,16-,17+,18+,19?,20-,23-,24+;14-,15-,16+,17+,18-,20-,21+;13-,14-,15+,16+,17-,19-,20+;12-,13-,14+,15+,16-,18-,19+;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;;;;;;/m000000....................../s1
InChIKeyVRYTYQKSZNHUCF-KDIADCLBSA-L
MW3674.90 g/mol
LogP12.28
Rot. Bonds15

About CID 167667665

CID 167667665 (PubChem CID 167667665) has the molecular formula C145H247I6KLiN4NaO35Rh2S and a molecular weight of 3674.90 g/mol.

Molecular Properties

Compound NameCID 167667665
PubChem CID167667665
Molecular FormulaC145H247I6KLiN4NaO35Rh2S
Molecular Weight3674.90 g/mol
Exact Mass3672.95
IUPAC Name—
SMILESC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)[C-]=[N+]=[N-].CO.CO.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CC[C@@H]43)CO5)[C@@H]1CCC2=O.C[O-].C[S+](C)(C)=O.I.I.I.I.I.[I-].[K+].[Li+].[Na+].[OH-].[Rh].[Rh]
InChIInChI=1S/C24H38N2O5.C24H38O5.C21H34O3.C20H32O3.C19H28O2.C18H26O2.C4H5N2O2.C3H9OS.4C2H4O2.2CH4O.CH3O.CH4.6HI.K.Li.Na.H2O.2Rh/c1-4-31-21(27)20(26-25)24(29)12-9-19-18-6-5-15-13-23(28,14-30-3)11-8-16(15)17(18)7-10-22(19,24)2;1-4-29-22(26)19-7-8-20-18-6-5-15-13-24(27,14-28-3)12-10-16(15)17(18)9-11-23(20,2)21(19)25;1-20-10-8-16-15-9-11-21(23,13-24-2)12-14(15)6-7-17(16)18(20)4-3-5-19(20)22;1-19-9-7-15-14-8-10-20(22,12-23-2)11-13(14)3-4-16(15)17(19)5-6-18(19)21;1-18-8-6-14-13-7-9-19(11-21-19)10-12(13)2-3-15(14)16(18)4-5-17(18)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2-8-4(7)3-6-5;1-5(2,3)4;4*1-2(3)4;3*1-2;;;;;;;;;;;;;/h15-19,28-29H,4-14H2,1-3H3;15-20,27H,4-14H2,1-3H3;14-18,23H,3-13H2,1-2H3;13-17,22H,3-12H2,1-2H3;12-16H,2-11H2,1H3;11,13-16H,2-10H2,1H3;2H2,1H3;1-3H3;4*1H3,(H,3,4);2*2H,1H3;1H3;1H4;6*1H;;;;1H2;;/q;;;;;;-1;+1;;;;;;;-1;;;;;;;;3*+1;;;/p-2/t15-,16-,17+,18+,19-,22-,23+,24?;15-,16-,17+,18+,19?,20-,23-,24+;14-,15-,16+,17+,18-,20-,21+;13-,14-,15+,16+,17-,19-,20+;12-,13-,14+,15+,16-,18-,19+;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;;;;;;/m000000....................../s1
InChIKeyVRYTYQKSZNHUCF-KDIADCLBSA-L
XLogP12.28
TPSA664.51 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003674.90
LogP ≤ 512.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

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Related Compounds

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 (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
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
CID 167557229
CID 167557229
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
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
(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292446
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
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349850

Frequently Asked Questions

What is the IUPAC name of CID 167667665?
The IUPAC name of CID 167667665 (CID 167667665) is not available.
What is the SMILES notation for CID 167667665?
The canonical SMILES for CID 167667665 is C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)C(=[N+]=[N-])C1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@@]21C.CCOC(=O)C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@@H]4[C@H]3CC[C@]2(C)C1=O.CCOC(=O)[C-]=[N+]=[N-].CO.CO.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]32)C1.COC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@]5(CC[C@@H]43)CO5)[C@@H]1CCC2=O.C[O-].C[S+](C)(C)=O.I.I.I.I.I.[I-].[K+].[Li+].[Na+].[OH-].[Rh].[Rh].
What is the InChIKey of CID 167667665?
The InChIKey is VRYTYQKSZNHUCF-KDIADCLBSA-L. The full InChI is InChI=1S/C24H38N2O5.C24H38O5.C21H34O3.C20H32O3.C19H28O2.C18H26O2.C4H5N2O2.C3H9OS.4C2H4O2.2CH4O.CH3O.CH4.6HI.K.Li.Na.H2O.2Rh/c1-4-31-21(27)20(26-25)24(29)12-9-19-18-6-5-15-13-23(28,14-30-3)11-8-16(15)17(18)7-10-22(19,24)2;1-4-29-22(26)19-7-8-20-18-6-5-15-13-24(27,14-28-3)12-10-16(15)17(18)9-11-23(20,2)21(19)25;1-20-10-8-16-15-9-11-21(23,13-24-2)12-14(15)6-7-17(16)18(20)4-3-5-19(20)22;1-19-9-7-15-14-8-10-20(22,12-23-2)11-13(14)3-4-16(15)17(19)5-6-18(19)21;1-18-8-6-14-13-7-9-19(11-21-19)10-12(13)2-3-15(14)16(18)4-5-17(18)20;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-2-8-4(7)3-6-5;1-5(2,3)4;4*1-2(3)4;3*1-2;;;;;;;;;;;;;/h15-19,28-29H,4-14H2,1-3H3;15-20,27H,4-14H2,1-3H3;14-18,23H,3-13H2,1-2H3;13-17,22H,3-12H2,1-2H3;12-16H,2-11H2,1H3;11,13-16H,2-10H2,1H3;2H2,1H3;1-3H3;4*1H3,(H,3,4);2*2H,1H3;1H3;1H4;6*1H;;;;1H2;;/q;;;;;;-1;+1;;;;;;;-1;;;;;;;;3*+1;;;/p-2/t15-,16-,17+,18+,19-,22-,23+,24?;15-,16-,17+,18+,19?,20-,23-,24+;14-,15-,16+,17+,18-,20-,21+;13-,14-,15+,16+,17-,19-,20+;12-,13-,14+,15+,16-,18-,19+;11-,13-,14+,15+,16-,18-;;;;;;;;;;;;;;;;;;;;;;/m000000....................../s1.
What are the key properties of CID 167667665?
CID 167667665 has a molecular weight of 3674.90 g/mol, XLogP of 12.28, 15 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167667665 is sourced from PubChem (CID 167667665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).