(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

C27H30N4O4S — CID 88581768

IUPAC(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
SMILESC[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)Nc1nc2cccnc2s1
InChIInChI=1S/C27H30N4O4S/c1-25-11-14-13-29-35-20(14)10-15(25)5-6-16-17-7-8-27(34,26(17,2)12-19(32)21(16)25)23(33)31-24-30-18-4-3-9-28-22(18)36-24/h3-4,9-10,13,16-17,19,21,32,34H,5-8,11-12H2,1-2H3,(H,30,31,33)/t16?,17?,19?,21?,25-,26-,27-/m0/s1
InChIKeyVFBLSASRNZCORJ-AFXBOYTHSA-N
MW506.63 g/mol
LogP4.20
Rot. Bonds2

About (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide

(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (PubChem CID 88581768) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.

Molecular Properties

Compound Name(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
PubChem CID88581768
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
SMILESC[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)Nc1nc2cccnc2s1
InChIInChI=1S/C27H30N4O4S/c1-25-11-14-13-29-35-20(14)10-15(25)5-6-16-17-7-8-27(34,26(17,2)12-19(32)21(16)25)23(33)31-24-30-18-4-3-9-28-22(18)36-24/h3-4,9-10,13,16-17,19,21,32,34H,5-8,11-12H2,1-2H3,(H,30,31,33)/t16?,17?,19?,21?,25-,26-,27-/m0/s1
InChIKeyVFBLSASRNZCORJ-AFXBOYTHSA-N
XLogP4.20
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide with MolForge

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Related Compounds

(11S,17R)-N-(1,3-benzothiazol-2-yl)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
CID 58362969
(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 158446611
(17R,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581759
(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
N-[1-(1,3-benzothiazol-2-yl)ethyl]-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-carboxamide
CID 77403433
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-quinoxalin-2-yloxyethanone
CID 70694011
1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 70819714
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
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-([1,3]thiazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70689840
(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
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(7-cyclohexyl-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 75304688
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

Frequently Asked Questions

What is the IUPAC name of (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The IUPAC name of (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide (CID 88581768) is (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide.
What is the SMILES notation for (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The canonical SMILES for (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is C[C@]12Cc3cnoc3C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)Nc1nc2cccnc2s1.
What is the InChIKey of (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
The InChIKey is VFBLSASRNZCORJ-AFXBOYTHSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-25-11-14-13-29-35-20(14)10-15(25)5-6-16-17-7-8-27(34,26(17,2)12-19(32)21(16)25)23(33)31-24-30-18-4-3-9-28-22(18)36-24/h3-4,9-10,13,16-17,19,21,32,34H,5-8,11-12H2,1-2H3,(H,30,31,33)/t16?,17?,19?,21?,25-,26-,27-/m0/s1.
What are the key properties of (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide?
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.20, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide is sourced from PubChem (CID 88581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).