(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione

C27H39NO2 — CID 139583452

IUPAC(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
SMILESCC1=C[C@@H]2[C@@H]3[C@@H](C=C[C@H]4[C@@H](C)C[C@@H](C)C[C@@]34C)C(=O)[C@@]23C(=O)N[C@H](C(C)C)[C@H]3[C@@H]1C
InChIInChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m1/s1
InChIKeyMYAIFNPIHQINJU-SCDLYVQXSA-N
MW409.61 g/mol
LogP5.03
Rot. Bonds1

About (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione

(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione (PubChem CID 139583452) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione.

Molecular Properties

Compound Name(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
PubChem CID139583452
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
SMILESCC1=C[C@@H]2[C@@H]3[C@@H](C=C[C@H]4[C@@H](C)C[C@@H](C)C[C@@]34C)C(=O)[C@@]23C(=O)N[C@H](C(C)C)[C@H]3[C@@H]1C
InChIInChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m1/s1
InChIKeyMYAIFNPIHQINJU-SCDLYVQXSA-N
XLogP5.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione with MolForge

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Related Compounds

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CID 44562525
Aspochalasin Z
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(5S)-3-[(1S,2R,4aR,6R,8aS)-2-(but-2-en-2-yl)-3,4a,6-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-(2-methylpropyl)-2,5-dihydro-1H-pyrrol-2-one
CID 155903268
(2S,6R)-6-[(5S,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,2-dimethylheptanamide
CID 177376313
(1S,2S,5R,6R,7S,10S,12S,15S,16R,18S,20S)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
CID 10431661
(1S,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 44471318
(1R,2S,5S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
CID 132918182
Aspochalasin Q
CID 162937882
(1S,3E,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 11291640
Mcuxeybiyktfcg-azkygjhdsa-
CID 23267012
N-[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide
CID 15838726
N-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide
CID 57305949

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The IUPAC name of (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione (CID 139583452) is (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione.
What is the SMILES notation for (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The canonical SMILES for (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione is CC1=C[C@@H]2[C@@H]3[C@@H](C=C[C@H]4[C@@H](C)C[C@@H](C)C[C@@]34C)C(=O)[C@@]23C(=O)N[C@H](C(C)C)[C@H]3[C@@H]1C.
What is the InChIKey of (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
The InChIKey is MYAIFNPIHQINJU-SCDLYVQXSA-N. The full InChI is InChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30)/t14-,16+,17-,18-,19+,20-,21-,22+,23-,26-,27-/m1/s1.
What are the key properties of (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione?
(1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione has a molecular weight of 409.61 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7R,10R,12R,15R,16S,18R,20R)-4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione is sourced from PubChem (CID 139583452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).