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

C28H34ClN3O4 — CID 11049504

IUPAC1-[(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(Cl)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H34ClN3O4/c1-15-8-20-19-6-4-17-9-21-16(12-31-32(21)18-5-7-24(29)30-13-18)10-26(17,2)25(19)22(34)11-27(20,3)28(15,36)23(35)14-33/h5,7,9,12-13,15,19-20,22,25,33-34,36H,4,6,8,10-11,14H2,1-3H3/t15-,19+,20+,22+,25-,26+,27+,28+/m1/s1
InChIKeyCUKGWZLHMNLKBC-PPBJAPPYSA-N
MW512.05 g/mol
LogP3.61
Rot. Bonds3

About 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

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 (PubChem CID 11049504) has the molecular formula C28H34ClN3O4 and a molecular weight of 512.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11049504
Molecular FormulaC28H34ClN3O4
Molecular Weight512.05 g/mol
Exact Mass511.22
IUPAC Name1-[(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(Cl)nc5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H34ClN3O4/c1-15-8-20-19-6-4-17-9-21-16(12-31-32(21)18-5-7-24(29)30-13-18)10-26(17,2)25(19)22(34)11-27(20,3)28(15,36)23(35)14-33/h5,7,9,12-13,15,19-20,22,25,33-34,36H,4,6,8,10-11,14H2,1-3H3/t15-,19+,20+,22+,25-,26+,27+,28+/m1/s1
InChIKeyCUKGWZLHMNLKBC-PPBJAPPYSA-N
XLogP3.61
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 53.61
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-(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 with MolForge

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Related Compounds

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
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
2-(18F)fluoro-1-[(2R,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]ethanone
CID 10050883
6-[4-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-20-(2-hydroxyacetyl)-2,21-dimethyl-18-propyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-7-yl]phenoxy]hexylphosphonic acid
CID 130293938
(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89195976
(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
S-(fluoromethyl) (1S,2R,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-triene-17-carbothioate
CID 89196018
2-hydroxy-1-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,7,21-trimethyl-18-phosphanyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]ethanone
CID 58600640
7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 90832004
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5ccc(Cl)nc5)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-(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?
The InChIKey is CUKGWZLHMNLKBC-PPBJAPPYSA-N. The full InChI is InChI=1S/C28H34ClN3O4/c1-15-8-20-19-6-4-17-9-21-16(12-31-32(21)18-5-7-24(29)30-13-18)10-26(17,2)25(19)22(34)11-27(20,3)28(15,36)23(35)14-33/h5,7,9,12-13,15,19-20,22,25,33-34,36H,4,6,8,10-11,14H2,1-3H3/t15-,19+,20+,22+,25-,26+,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.05 g/mol, XLogP of 3.61, 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-(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 is sourced from PubChem (CID 11049504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).