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

C31H40N2O3 — CID 59810285

IUPAC1-[(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
SMILESCCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H40N2O3/c1-6-27(36)31(5)18(2)12-24-23-11-10-20-13-25-19(17-32-33(25)21-8-7-9-22(34)14-21)15-29(20,3)28(23)26(35)16-30(24,31)4/h7-9,13-14,17-18,23-24,26,28,34-35H,6,10-12,15-16H2,1-5H3/t18-,23+,24+,26+,28-,29+,30+,31-/m1/s1
InChIKeyYXRIQHYZFZJVRU-BNDARDSVSA-N
MW488.67 g/mol
LogP5.96
Rot. Bonds3

About 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

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 (PubChem CID 59810285) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID59810285
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-[(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
SMILESCCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H40N2O3/c1-6-27(36)31(5)18(2)12-24-23-11-10-20-13-25-19(17-32-33(25)21-8-7-9-22(34)14-21)15-29(20,3)28(23)26(35)16-30(24,31)4/h7-9,13-14,17-18,23-24,26,28,34-35H,6,10-12,15-16H2,1-5H3/t18-,23+,24+,26+,28-,29+,30+,31-/m1/s1
InChIKeyYXRIQHYZFZJVRU-BNDARDSVSA-N
XLogP5.96
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[(8S,9S,10R,11S,13S,14S,16R,17S)-3-amino-11-hydroxy-2-[(3-hydroxyphenyl)iminomethyl]-10,13,16,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 163587899
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
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 59526560
(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-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 59526546
(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89023764
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
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 162110417
(1S,2R,13S,14S,18S)-7-(4-fluoro-3-sulfanylcarbonylphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 143784937
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
1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
CID 159777550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of 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?
The InChIKey is YXRIQHYZFZJVRU-BNDARDSVSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-6-27(36)31(5)18(2)12-24-23-11-10-20-13-25-19(17-32-33(25)21-8-7-9-22(34)14-21)15-29(20,3)28(23)26(35)16-30(24,31)4/h7-9,13-14,17-18,23-24,26,28,34-35H,6,10-12,15-16H2,1-5H3/t18-,23+,24+,26+,28-,29+,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.67 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59810285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).