CID 161492346

C50H89I2NO6 — CID 161492346

IUPAC—
SMILESCC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC1(C)CO1.C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]32)C1.[3H]N(I)I
InChIInChI=1S/C25H44O3.C21H36O2.C4H8O.HI2N/c1-22(2,26)16-28-15-18-7-9-20-19-8-6-17-14-23(3,27)12-13-25(17,5)21(19)10-11-24(18,20)4;1-19(23)10-11-21(3)14(12-19)4-6-16-17-7-5-15(13-22)20(17,2)9-8-18(16)21;1-4(2)3-5-4;1-3-2/h17-21,26-27H,6-16H2,1-5H3;14-18,22-23H,4-13H2,1-3H3;3H2,1-2H3;3H/t17-,18+,19-,20-,21-,23-,24+,25-;14-,15+,16-,17-,18-,19-,20+,21-;;/m00../s1/i/hT
InChIKeyWFTYJSWGXBWHAL-BISIQWJUSA-N
MW1056.08 g/mol
LogP11.64
Rot. Bonds5

About CID 161492346

CID 161492346 (PubChem CID 161492346) has the molecular formula C50H89I2NO6 and a molecular weight of 1056.08 g/mol.

Molecular Properties

Compound NameCID 161492346
PubChem CID161492346
Molecular FormulaC50H89I2NO6
Molecular Weight1056.08 g/mol
Exact Mass1055.49
IUPAC Name—
SMILESCC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC1(C)CO1.C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]32)C1.[3H]N(I)I
InChIInChI=1S/C25H44O3.C21H36O2.C4H8O.HI2N/c1-22(2,26)16-28-15-18-7-9-20-19-8-6-17-14-23(3,27)12-13-25(17,5)21(19)10-11-24(18,20)4;1-19(23)10-11-21(3)14(12-19)4-6-16-17-7-5-15(13-22)20(17,2)9-8-18(16)21;1-4(2)3-5-4;1-3-2/h17-21,26-27H,6-16H2,1-5H3;14-18,22-23H,4-13H2,1-3H3;3H2,1-2H3;3H/t17-,18+,19-,20-,21-,23-,24+,25-;14-,15+,16-,17-,18-,19-,20+,21-;;/m00../s1/i/hT
InChIKeyWFTYJSWGXBWHAL-BISIQWJUSA-N
XLogP11.64
TPSA114.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.08
LogP ≤ 511.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

17-(2-hydroxy-2-methylpropoxy)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123387042
(3S,5S,8S,9S,10R,13S,14S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155082564
(3S,5S,10S,13S,17S)-17-[(1S)-1-(2-hydroxy-2-methylpropoxy)ethyl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434222
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123144288
(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138604516
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 123786888
(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166720412
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71510504

Frequently Asked Questions

What is the IUPAC name of CID 161492346?
The IUPAC name of CID 161492346 (CID 161492346) is not available.
What is the SMILES notation for CID 161492346?
The canonical SMILES for CID 161492346 is CC(C)(O)COC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC1(C)CO1.C[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](CO)CC[C@@H]32)C1.[3H]N(I)I.
What is the InChIKey of CID 161492346?
The InChIKey is WFTYJSWGXBWHAL-BISIQWJUSA-N. The full InChI is InChI=1S/C25H44O3.C21H36O2.C4H8O.HI2N/c1-22(2,26)16-28-15-18-7-9-20-19-8-6-17-14-23(3,27)12-13-25(17,5)21(19)10-11-24(18,20)4;1-19(23)10-11-21(3)14(12-19)4-6-16-17-7-5-15(13-22)20(17,2)9-8-18(16)21;1-4(2)3-5-4;1-3-2/h17-21,26-27H,6-16H2,1-5H3;14-18,22-23H,4-13H2,1-3H3;3H2,1-2H3;3H/t17-,18+,19-,20-,21-,23-,24+,25-;14-,15+,16-,17-,18-,19-,20+,21-;;/m00../s1/i/hT.
What are the key properties of CID 161492346?
CID 161492346 has a molecular weight of 1056.08 g/mol, XLogP of 11.64, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161492346 is sourced from PubChem (CID 161492346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).