1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone

C24H33ClN2O4 — CID 59128244

IUPAC1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C24H33ClN2O4/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28/h8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3/t13-,16-,17-,19-,21-,22-,23-,24-/m0/s1
InChIKeyFCGZITWJVSJYIE-ICAWJIOWSA-N
MW448.99 g/mol
LogP2.47
Rot. Bonds2

About 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone

1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone (PubChem CID 59128244) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone
PubChem CID59128244
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC Name1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C24H33ClN2O4/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28/h8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3/t13-,16-,17-,19-,21-,22-,23-,24-/m0/s1
InChIKeyFCGZITWJVSJYIE-ICAWJIOWSA-N
XLogP2.47
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 22793387
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 160619931
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-11-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793375
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
1-[(3S,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-3,11,17-trihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 95162462
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
1-[(1R,2S,13S,14S,16R,17R,18S,20S)-6-[(4-ethylphenyl)methyl]-1-fluoro-17,20-dihydroxy-2,16,18-trimethyl-7-aza-6-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 59809830

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone (CID 59128244) is 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone is C[C@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone?
The InChIKey is FCGZITWJVSJYIE-ICAWJIOWSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28/h8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3/t13-,16-,17-,19-,21-,22-,23-,24-/m0/s1.
What are the key properties of 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone?
1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone has a molecular weight of 448.99 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 59128244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).