2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone

C25H40INO2 — CID 7003226

IUPAC2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone
SMILESCC1(C)O[C@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CI
InChIInChI=1S/C25H40INO2/c1-22(2)27(21(28)15-26)16-25(29-22)14-11-20-18-9-8-17-7-5-6-12-23(17,3)19(18)10-13-24(20,25)4/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-,23+,24+,25-/m1/s1
InChIKeyRWFLLQUFBKGYBI-AONLGMNESA-N
MW513.50 g/mol
LogP6.19
Rot. Bonds1

About 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone

2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone (PubChem CID 7003226) has the molecular formula C25H40INO2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone.

Molecular Properties

Compound Name2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone
PubChem CID7003226
Molecular FormulaC25H40INO2
Molecular Weight513.50 g/mol
Exact Mass513.21
IUPAC Name2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone
SMILESCC1(C)O[C@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CI
InChIInChI=1S/C25H40INO2/c1-22(2)27(21(28)15-26)16-25(29-22)14-11-20-18-9-8-17-7-5-6-12-23(17,3)19(18)10-13-24(20,25)4/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-,23+,24+,25-/m1/s1
InChIKeyRWFLLQUFBKGYBI-AONLGMNESA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone with MolForge

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Related Compounds

2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidin-3-ium]
CID 4048139
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 99568843
(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11871990
(5R,8R,9S,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]
CID 51902546
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9R,10S,13S,14R,17S)-17-(aziridin-1-ylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897924
1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea
CID 17369942
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone?
The IUPAC name of 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone (CID 7003226) is 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone.
What is the SMILES notation for 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone?
The canonical SMILES for 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone is CC1(C)O[C@]2(CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)CN1C(=O)CI.
What is the InChIKey of 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone?
The InChIKey is RWFLLQUFBKGYBI-AONLGMNESA-N. The full InChI is InChI=1S/C25H40INO2/c1-22(2)27(21(28)15-26)16-25(29-22)14-11-20-18-9-8-17-7-5-6-12-23(17,3)19(18)10-13-24(20,25)4/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20-,23+,24+,25-/m1/s1.
What are the key properties of 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone?
2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone has a molecular weight of 513.50 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-[(5R,8R,9R,10S,13S,14R,17S)-2',2',10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,5'-1,3-oxazolidine]-3'-yl]ethanone is sourced from PubChem (CID 7003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).