(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide

C31H47N3O2 — CID 155529758

IUPAC(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H47N3O2/c1-18(2)20-10-13-31(26(35)34-36)15-14-29(6)21(24(20)31)8-9-23-28(5)16-19-17-32-33-25(19)27(3,4)22(28)11-12-30(23,29)7/h17,20-24,36H,1,8-16H2,2-7H3,(H,32,33)(H,34,35)/t20-,21?,22-,23+,24-,28-,29+,30+,31-/m0/s1
InChIKeyUKUKFHNVECGVHC-UOCCLRKXSA-N
MW493.74 g/mol
LogP6.59
Rot. Bonds2

About (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide

(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide (PubChem CID 155529758) has the molecular formula C31H47N3O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
PubChem CID155529758
Molecular FormulaC31H47N3O2
Molecular Weight493.74 g/mol
Exact Mass493.37
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H47N3O2/c1-18(2)20-10-13-31(26(35)34-36)15-14-29(6)21(24(20)31)8-9-23-28(5)16-19-17-32-33-25(19)27(3,4)22(28)11-12-30(23,29)7/h17,20-24,36H,1,8-16H2,2-7H3,(H,32,33)(H,34,35)/t20-,21?,22-,23+,24-,28-,29+,30+,31-/m0/s1
InChIKeyUKUKFHNVECGVHC-UOCCLRKXSA-N
XLogP6.59
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide with MolForge

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Related Compounds

[(1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-17-(2-aminoethylcarbamoyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-dien-9-yl]methyl acetate
CID 118724422
(1R,2R,13R,14R,17S,20R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 70692995
(1R,2R,5S,8R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
CID 171319583
2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxylic acid
CID 72984465
(1R,3aS,5aS,5bR,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbohydrazide
CID 70688770
potassium (1R,5aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 44655528
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 162852762
2-[[(1R,2R,14R,17R,18R,21S,24R,25R,26R)-7-chloro-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5(10),6,8-tetraene-21-carbonyl]amino]acetic acid
CID 44579793
(2R,13R,14R,17S,20R)-2,6,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-7-thia-5-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 53472588
(1R,2R,14R,17R,18R,21S,24R,25R,26R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2,13,13,17,18-pentamethyl-24-prop-1-en-2-yl-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.021,25]octacosa-4(12),5,7,9-tetraene-21-carboxamide
CID 155811130
(1R,3aS,5aS,5bR,11aR,11bR)-N-(2-hydroxyethyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 70688772
methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(4-bromophenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 124904292

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide (CID 155529758) is (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)NO)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide?
The InChIKey is UKUKFHNVECGVHC-UOCCLRKXSA-N. The full InChI is InChI=1S/C31H47N3O2/c1-18(2)20-10-13-31(26(35)34-36)15-14-29(6)21(24(20)31)8-9-23-28(5)16-19-17-32-33-25(19)27(3,4)22(28)11-12-30(23,29)7/h17,20-24,36H,1,8-16H2,2-7H3,(H,32,33)(H,34,35)/t20-,21?,22-,23+,24-,28-,29+,30+,31-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide?
(1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide has a molecular weight of 493.74 g/mol, XLogP of 6.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21S)-N-hydroxy-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxamide is sourced from PubChem (CID 155529758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).