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

C28H41N3O4 — CID 119081372

IUPAC1-[(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C5CCNCC5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H41N3O4/c1-16-10-21-20-5-4-18-11-22-17(14-30-31(22)19-6-8-29-9-7-19)12-26(18,2)25(20)23(33)13-27(21,3)28(16,35)24(34)15-32/h11,14,16,19-21,23,25,29,32-33,35H,4-10,12-13,15H2,1-3H3/t16-,20+,21+,23+,25-,26+,27+,28+/m1/s1
InChIKeyFKDIKJOLRXVWHI-BTDGBXNYSA-N
MW483.65 g/mol
LogP2.50
Rot. Bonds3

About 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

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 (PubChem CID 119081372) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID119081372
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Name1-[(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
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C5CCNCC5)C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/C28H41N3O4/c1-16-10-21-20-5-4-18-11-22-17(14-30-31(22)19-6-8-29-9-7-19)12-26(18,2)25(20)23(33)13-27(21,3)28(16,35)24(34)15-32/h11,14,16,19-21,23,25,29,32-33,35H,4-10,12-13,15H2,1-3H3/t16-,20+,21+,23+,25-,26+,27+,28+/m1/s1
InChIKeyFKDIKJOLRXVWHI-BTDGBXNYSA-N
XLogP2.50
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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)-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
(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
(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,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-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 67841175
(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
(2Z,8S,10R,11S,13S,16R,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-10,13,16-trimethyl-3-oxo-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70844786
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
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
1-(7-tert-butyl-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-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 75304737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C5CCNCC5)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)-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?
The InChIKey is FKDIKJOLRXVWHI-BTDGBXNYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-16-10-21-20-5-4-18-11-22-17(14-30-31(22)19-6-8-29-9-7-19)12-26(18,2)25(20)23(33)13-27(21,3)28(16,35)24(34)15-32/h11,14,16,19-21,23,25,29,32-33,35H,4-10,12-13,15H2,1-3H3/t16-,20+,21+,23+,25-,26+,27+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.65 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 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)-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 is sourced from PubChem (CID 119081372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).