1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

C28H38IN3O3 — CID 163626451

IUPAC1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
SMILESCCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(I)[C@@H](C(=O)Cn4ncc5ccncc54)CC[C@@H]32)C1
InChIInChI=1S/C28H38IN3O3/c1-2-35-17-27(34)10-7-20-18(13-27)3-4-22-21(20)8-11-28(29)23(22)5-6-24(28)26(33)16-32-25-15-30-12-9-19(25)14-31-32/h9,12,14-15,18,20-24,34H,2-8,10-11,13,16-17H2,1H3/t18-,20-,21+,22+,23-,24+,27+,28+/m0/s1
InChIKeyHSLBMSVOIZZGOB-DYAWLDPASA-N
MW591.53 g/mol
LogP5.20
Rot. Bonds6

About 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone

1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (PubChem CID 163626451) has the molecular formula C28H38IN3O3 and a molecular weight of 591.53 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
PubChem CID163626451
Molecular FormulaC28H38IN3O3
Molecular Weight591.53 g/mol
Exact Mass591.20
IUPAC Name1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
SMILESCCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(I)[C@@H](C(=O)Cn4ncc5ccncc54)CC[C@@H]32)C1
InChIInChI=1S/C28H38IN3O3/c1-2-35-17-27(34)10-7-20-18(13-27)3-4-22-21(20)8-11-28(29)23(22)5-6-24(28)26(33)16-32-25-15-30-12-9-19(25)14-31-32/h9,12,14-15,18,20-24,34H,2-8,10-11,13,16-17H2,1H3/t18-,20-,21+,22+,23-,24+,27+,28+/m0/s1
InChIKeyHSLBMSVOIZZGOB-DYAWLDPASA-N
XLogP5.20
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone with MolForge

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Related Compounds

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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]-2-(3-methylindazol-1-yl)ethanone
CID 86297014
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]-2-indazol-1-ylethanone
CID 86297402
1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 123893679
1-(3-ethyl-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)-2-pyrazolo[4,5-b]pyridin-1-ylethanone
CID 123964872
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 122501812
2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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]ethanone
CID 86298221
3,4-dihydro-1H-isoquinolin-2-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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]methanone
CID 134175177
1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 123769010
1-[(3S,3aS,5aR,7R,9aR,9bS)-7-[(2R)-2-(ethoxymethyl)-2-hydroxypentyl]-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 175636963
2-(5-chloropyrazolo[3,4-c]pyridin-1-yl)-1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 123393821
1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179537

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The IUPAC name of 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone (CID 163626451) is 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The canonical SMILES for 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is CCOC[C@@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(I)[C@@H](C(=O)Cn4ncc5ccncc54)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
The InChIKey is HSLBMSVOIZZGOB-DYAWLDPASA-N. The full InChI is InChI=1S/C28H38IN3O3/c1-2-35-17-27(34)10-7-20-18(13-27)3-4-22-21(20)8-11-28(29)23(22)5-6-24(28)26(33)16-32-25-15-30-12-9-19(25)14-31-32/h9,12,14-15,18,20-24,34H,2-8,10-11,13,16-17H2,1H3/t18-,20-,21+,22+,23-,24+,27+,28+/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone?
1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone has a molecular weight of 591.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-iodo-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone is sourced from PubChem (CID 163626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).