ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate

C35H53NO2 — CID 130413801

IUPACethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N)CCC[C@@H]6C5CCC43)C2(C)C)CC1
InChIInChI=1S/C35H53NO2/c1-7-38-31(37)24-11-10-23(21-22(24)2)26-14-18-34(6)29(32(26,3)4)16-19-33(5)27-15-20-35(36)17-8-9-28(35)25(27)12-13-30(33)34/h14,21,25,27-30H,7-13,15-20,36H2,1-6H3/t25?,27?,28-,29?,30?,33?,34?,35?/m1/s1
InChIKeyORPUVOWXMVAHDP-IGHCZEGFSA-N
MW519.81 g/mol
LogP8.30
Rot. Bonds3

About ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate

ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 130413801) has the molecular formula C35H53NO2 and a molecular weight of 519.81 g/mol. Its IUPAC name is ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID130413801
Molecular FormulaC35H53NO2
Molecular Weight519.81 g/mol
Exact Mass519.41
IUPAC Nameethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N)CCC[C@@H]6C5CCC43)C2(C)C)CC1
InChIInChI=1S/C35H53NO2/c1-7-38-31(37)24-11-10-23(21-22(24)2)26-14-18-34(6)29(32(26,3)4)16-19-33(5)27-15-20-35(36)17-8-9-28(35)25(27)12-13-30(33)34/h14,21,25,27-30H,7-13,15-20,36H2,1-6H3/t25?,27?,28-,29?,30?,33?,34?,35?/m1/s1
InChIKeyORPUVOWXMVAHDP-IGHCZEGFSA-N
XLogP8.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate with MolForge

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Related Compounds

benzyl (3aS,5bS,11aR,13aS,13bR)-9-(4-ethoxycarbonylcyclohexen-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]chrysene-3a-carboxylate
CID 144681853
4-(3a-amino-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;ethane;fluoromethane;1-(methoxymethyl)cyclohexa-1,3-diene;prop-1-ene
CID 144944698
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
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
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
(13bR)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-amine
CID 145361762
ethyl 4-[(3a-amino-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl)methylidene]cyclohexane-1-carboxylate
CID 123968792
1-[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-[2-(dimethylamino)ethyl]urea
CID 126599287
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
(5aR)-9-[4-(fluoromethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-amine;ethane;prop-1-ene
CID 144944911
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
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate (CID 130413801) is ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate is CCOC(=O)C1=C(C)C=C(C2=CCC3(C)C(CCC4(C)C5CCC6(N)CCC[C@@H]6C5CCC43)C2(C)C)CC1.
What is the InChIKey of ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ORPUVOWXMVAHDP-IGHCZEGFSA-N. The full InChI is InChI=1S/C35H53NO2/c1-7-38-31(37)24-11-10-23(21-22(24)2)26-14-18-34(6)29(32(26,3)4)16-19-33(5)27-15-20-35(36)17-8-9-28(35)25(27)12-13-30(33)34/h14,21,25,27-30H,7-13,15-20,36H2,1-6H3/t25?,27?,28-,29?,30?,33?,34?,35?/m1/s1.
What are the key properties of ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate?
ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 519.81 g/mol, XLogP of 8.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(13bR)-3a-amino-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-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 130413801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).