(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one

C33H49N3O2 — CID 155810779

IUPAC(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H49N3O2/c1-21(2)22-10-15-33(28(38)36-19-18-34-20-36)17-16-31(6)23(27(22)33)8-9-25-30(5)13-12-26(37)35-29(3,4)24(30)11-14-32(25,31)7/h18-20,22-25,27H,1,8-17H2,2-7H3,(H,35,37)/t22-,23+,24-,25+,27+,30-,31+,32+,33-/m0/s1
InChIKeyKZZLVEAOUFEGMF-KZDAZGORSA-N
MW519.77 g/mol
LogP7.05
Rot. Bonds2

About (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one

(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one (PubChem CID 155810779) has the molecular formula C33H49N3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one.

Molecular Properties

Compound Name(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one
PubChem CID155810779
Molecular FormulaC33H49N3O2
Molecular Weight519.77 g/mol
Exact Mass519.38
IUPAC Name(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C33H49N3O2/c1-21(2)22-10-15-33(28(38)36-19-18-34-20-36)17-16-31(6)23(27(22)33)8-9-25-30(5)13-12-26(37)35-29(3,4)24(30)11-14-32(25,31)7/h18-20,22-25,27H,1,8-17H2,2-7H3,(H,35,37)/t22-,23+,24-,25+,27+,30-,31+,32+,33-/m0/s1
InChIKeyKZZLVEAOUFEGMF-KZDAZGORSA-N
XLogP7.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46912229
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
(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
(1R,2R,5S,8R,9S,10R,13R,14R,20R)-8-acetyl-1,2,14,19,19-pentamethyl-17-oxo-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carbonitrile
CID 164888974
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-(2,3-dihydroxyazetidin-1-yl)methanone
CID 45485278
(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 56951343
(1R,3aS,5aR,5bR,7aR,8S,11aR)-8-ethyl-3a-(1-methoxyethenyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 118065939
(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
CID 143201604
CID 143201604
(5aR,5bR,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-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 171153683
methyl 2-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,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-carbonyl]amino]acetate
CID 10864330

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one?
The IUPAC name of (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one (CID 155810779) is (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one.
What is the SMILES notation for (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one?
The canonical SMILES for (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one is C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one?
The InChIKey is KZZLVEAOUFEGMF-KZDAZGORSA-N. The full InChI is InChI=1S/C33H49N3O2/c1-21(2)22-10-15-33(28(38)36-19-18-34-20-36)17-16-31(6)23(27(22)33)8-9-25-30(5)13-12-26(37)35-29(3,4)24(30)11-14-32(25,31)7/h18-20,22-25,27H,1,8-17H2,2-7H3,(H,35,37)/t22-,23+,24-,25+,27+,30-,31+,32+,33-/m0/s1.
What are the key properties of (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one?
(1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one has a molecular weight of 519.77 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8R,9R,10R,13R,14R,20R)-5-(imidazole-1-carbonyl)-1,2,14,19,19-pentamethyl-8-prop-1-en-2-yl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-17-one is sourced from PubChem (CID 155810779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).