2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine

C31H48IN — CID 146659988

IUPAC2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine
SMILESC[C@H](Cc1ccc(C(C)(C)I)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(C)(C)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H48IN/c1-20(17-21-7-12-28(33-19-21)30(4,5)32)26-10-11-27-25-9-8-22-18-29(2,3)15-13-23(22)24(25)14-16-31(26,27)6/h7,12,19-20,22-27H,8-11,13-18H2,1-6H3/t20-,22-,23+,24-,25-,26-,27+,31-/m1/s1
InChIKeyKOPUHGYWYDIMEM-JKVMKLMCSA-N
MW561.64 g/mol
LogP9.23
Rot. Bonds4

About 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine

2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine (PubChem CID 146659988) has the molecular formula C31H48IN and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine.

Molecular Properties

Compound Name2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine
PubChem CID146659988
Molecular FormulaC31H48IN
Molecular Weight561.64 g/mol
Exact Mass561.28
IUPAC Name2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine
SMILESC[C@H](Cc1ccc(C(C)(C)I)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(C)(C)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H48IN/c1-20(17-21-7-12-28(33-19-21)30(4,5)32)26-10-11-27-25-9-8-22-18-29(2,3)15-13-23(22)24(25)14-16-31(26,27)6/h7,12,19-20,22-27H,8-11,13-18H2,1-6H3/t20-,22-,23+,24-,25-,26-,27+,31-/m1/s1
InChIKeyKOPUHGYWYDIMEM-JKVMKLMCSA-N
XLogP9.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine with MolForge

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Related Compounds

(3R,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659495
4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
CID 146659472
(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167349904
(3R,5S,8R,9R,10S,13S,14S,17R)-3,13-dimethyl-17-[(2R)-1-(triazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628576
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1S)-1-(pyridin-3-ylmethylamino)ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169292441
(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 144728554
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
3-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-(2-ethoxyethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
CID 174138987
1-[2-[(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 170276367
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
1-[(2S)-2-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-butyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 167349881

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine?
The IUPAC name of 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine (CID 146659988) is 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine.
What is the SMILES notation for 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine?
The canonical SMILES for 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine is C[C@H](Cc1ccc(C(C)(C)I)nc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(C)(C)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine?
The InChIKey is KOPUHGYWYDIMEM-JKVMKLMCSA-N. The full InChI is InChI=1S/C31H48IN/c1-20(17-21-7-12-28(33-19-21)30(4,5)32)26-10-11-27-25-9-8-22-18-29(2,3)15-13-23(22)24(25)14-16-31(26,27)6/h7,12,19-20,22-27H,8-11,13-18H2,1-6H3/t20-,22-,23+,24-,25-,26-,27+,31-/m1/s1.
What are the key properties of 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine?
2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine has a molecular weight of 561.64 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodopropan-2-yl)-5-[(2R)-2-[(5R,8R,9R,10S,13R,14S,17R)-3,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyridine is sourced from PubChem (CID 146659988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).