1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone

C28H34FN3O4 — CID 10907172

IUPAC1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H34FN3O4/c1-15-9-19-18-7-6-17-10-21-16(13-31-32(21)20-5-4-8-30-25(20)29)11-26(17,2)24(18)22(34)12-27(19,3)28(15,36)23(35)14-33/h4-5,8,10,13,15,18-19,22,24,33-34,36H,6-7,9,11-12,14H2,1-3H3/t15-,18+,19+,22+,24-,26+,27+,28+/m1/s1
InChIKeyFVNYHVCYUWRLOS-SZJDNHDKSA-N
MW495.60 g/mol
LogP3.10
Rot. Bonds3

About 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone

1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone (PubChem CID 10907172) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
PubChem CID10907172
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H34FN3O4/c1-15-9-19-18-7-6-17-10-21-16(13-31-32(21)20-5-4-8-30-25(20)29)11-26(17,2)24(18)22(34)12-27(19,3)28(15,36)23(35)14-33/h4-5,8,10,13,15,18-19,22,24,33-34,36H,6-7,9,11-12,14H2,1-3H3/t15-,18+,19+,22+,24-,26+,27+,28+/m1/s1
InChIKeyFVNYHVCYUWRLOS-SZJDNHDKSA-N
XLogP3.10
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(6-chloro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 11049504
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,16,18-trimethyl-7-piperidin-4-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 119081372
1-[(1S,2R,13S,14S,16R,17S,18S,20S)-20-hydroxy-7-(3-hydroxyphenyl)-2,16,17,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propan-1-one
CID 59810285
(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 70844809
(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
(1R,2S,13R,14R,17S,18R,20R)-7-(2,4-difluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 67269792
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 70691968
(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 157329848

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone (CID 10907172) is 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone is C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccnc5F)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?
The InChIKey is FVNYHVCYUWRLOS-SZJDNHDKSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-15-9-19-18-7-6-17-10-21-16(13-31-32(21)20-5-4-8-30-25(20)29)11-26(17,2)24(18)22(34)12-27(19,3)28(15,36)23(35)14-33/h4-5,8,10,13,15,18-19,22,24,33-34,36H,6-7,9,11-12,14H2,1-3H3/t15-,18+,19+,22+,24-,26+,27+,28+/m1/s1.
What are the key properties of 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone?
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone has a molecular weight of 495.60 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 10907172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).