N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane

C41H64N2O2 — CID 145257929

IUPACN-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
SMILESC.CC1CC1.Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)N7CC(O)C7)CCCC6C5CCC43)C2(C)C)cc1
InChIInChI=1S/C36H52N2O2.C4H8.CH4/c1-23-8-10-24(11-9-23)27-14-18-35(5)30(33(27,2)3)16-19-34(4)28-15-20-36(37-32(40)38-21-25(39)22-38)17-6-7-29(36)26(28)12-13-31(34)35;1-4-2-3-4;/h8-11,14,25-26,28-31,39H,6-7,12-13,15-22H2,1-5H3,(H,37,40);4H,2-3H2,1H3;1H4
InChIKeyQKEGVNTUCAXATK-UHFFFAOYSA-N
MW616.98 g/mol
LogP9.64
Rot. Bonds2

About N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane

N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane (PubChem CID 145257929) has the molecular formula C41H64N2O2 and a molecular weight of 616.98 g/mol. Its IUPAC name is N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane.

Molecular Properties

Compound NameN-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
PubChem CID145257929
Molecular FormulaC41H64N2O2
Molecular Weight616.98 g/mol
Exact Mass616.50
IUPAC NameN-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane
SMILESC.CC1CC1.Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)N7CC(O)C7)CCCC6C5CCC43)C2(C)C)cc1
InChIInChI=1S/C36H52N2O2.C4H8.CH4/c1-23-8-10-24(11-9-23)27-14-18-35(5)30(33(27,2)3)16-19-34(4)28-15-20-36(37-32(40)38-21-25(39)22-38)17-6-7-29(36)26(28)12-13-31(34)35;1-4-2-3-4;/h8-11,14,25-26,28-31,39H,6-7,12-13,15-22H2,1-5H3,(H,37,40);4H,2-3H2,1H3;1H4
InChIKeyQKEGVNTUCAXATK-UHFFFAOYSA-N
XLogP9.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane with MolForge

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Related Compounds

(2R)-N-[(5aR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-2-methylpyrrolidine-1-carboxamide
CID 126599170
4-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
CID 144681927
4-(1,1,4a,8,8,10b-hexamethyl-7-propyl-4,4b,5,6,6a,7,9,10,10a,11,12,12a-dodecahydrochrysen-2-yl)benzoic acid;methane
CID 145170809
formamide;methanol;methyl 4-(3a-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)benzoate;prop-1-ene
CID 145170713
ethane;methyl 4-[(7aR,11bS,13bR)-5b,8,8,11a-tetramethyl-3a-(2-thiomorpholin-4-ylethylamino)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoate;N-methylmethanamine;2,2,2-trifluoroacetaldehyde
CID 144681887
ethane;methyl 4-[(3aS,5bS,11aR,13aS,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]-2-fluorobenzoate
CID 144681898
N-[2-(2,6-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-9-[4-(fluoromethyl)cyclohexen-1-yl]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 144944729
ethyl (1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
CID 130344550
(1R)-4-[(3aS,5bS,11aR,13aS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carbaldehyde
CID 130343951
3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one
CID 145081980
2-N-[5b,8,11a-trimethyl-9-(4-methylcyclohexen-1-yl)-1,2,3,4,5,5a,6,7,7a,8,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-3,3,3-trifluoropropane-1,2-diamine
CID 144944747
ethyl 3-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(4-methylsulfinylpiperidin-1-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 130413601

Frequently Asked Questions

What is the IUPAC name of N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane?
The IUPAC name of N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane (CID 145257929) is N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane.
What is the SMILES notation for N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane?
The canonical SMILES for N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane is C.CC1CC1.Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(NC(=O)N7CC(O)C7)CCCC6C5CCC43)C2(C)C)cc1.
What is the InChIKey of N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane?
The InChIKey is QKEGVNTUCAXATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O2.C4H8.CH4/c1-23-8-10-24(11-9-23)27-14-18-35(5)30(33(27,2)3)16-19-34(4)28-15-20-36(37-32(40)38-21-25(39)22-38)17-6-7-29(36)26(28)12-13-31(34)35;1-4-2-3-4;/h8-11,14,25-26,28-31,39H,6-7,12-13,15-22H2,1-5H3,(H,37,40);4H,2-3H2,1H3;1H4.
What are the key properties of N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane?
N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane has a molecular weight of 616.98 g/mol, XLogP of 9.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5b,8,8,11a-tetramethyl-9-(4-methylphenyl)-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]-3-hydroxyazetidine-1-carboxamide;methane;methylcyclopropane is sourced from PubChem (CID 145257929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).