benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

C47H67ClFNO2 — CID 144944854

IUPACbenzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CCC2(NCCCl)CC[C@]3(C)C[C@@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C47H67ClFNO2/c1-32(2)36-17-24-47(50-28-27-48)26-25-43(5)29-35(40(36)47)13-14-39-44(6)20-18-37(42(3,4)38(44)19-21-45(39,43)7)34-15-22-46(31-49,23-16-34)41(51)52-30-33-11-9-8-10-12-33/h8-12,15,18,35-36,38-40,50H,1,13-14,16-17,19-31H2,2-7H3/t35-,36+,38+,39-,40+,43-,44+,45-,46+,47?/m1/s1
InChIKeyIGLYKTRWKGPSJK-VRDQKFNOSA-N
MW732.51 g/mol
LogP11.96
Rot. Bonds9

About benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 144944854) has the molecular formula C47H67ClFNO2 and a molecular weight of 732.51 g/mol. Its IUPAC name is benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
PubChem CID144944854
Molecular FormulaC47H67ClFNO2
Molecular Weight732.51 g/mol
Exact Mass731.48
IUPAC Namebenzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
SMILESC=C(C)[C@@H]1CCC2(NCCCl)CC[C@]3(C)C[C@@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C47H67ClFNO2/c1-32(2)36-17-24-47(50-28-27-48)26-25-43(5)29-35(40(36)47)13-14-39-44(6)20-18-37(42(3,4)38(44)19-21-45(39,43)7)34-15-22-46(31-49,23-16-34)41(51)52-30-33-11-9-8-10-12-33/h8-12,15,18,35-36,38-40,50H,1,13-14,16-17,19-31H2,2-7H3/t35-,36+,38+,39-,40+,43-,44+,45-,46+,47?/m1/s1
InChIKeyIGLYKTRWKGPSJK-VRDQKFNOSA-N
XLogP11.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.51
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[3a-[(3,3-dicyclopropyl-3-hydroxypropyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 123631514
benzyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 118445802
diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-[4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate
CID 118435779
diethyl 1-[2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR)-9-[(4R)-4-(fluoromethyl)-4-phenylmethoxycarbonylcyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]piperidine-4,4-dicarboxylate
CID 155028756
benzyl (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 118445754
benzyl (1S)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 118445753
benzyl 4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(2-oxo-1,3-oxazolidin-3-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 123783400
benzyl (1S)-4-[(1R,5aR,7aR,11aS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 163730117
benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 144944757
benzyl (1S)-4-[(1R,3aS,5aR,7aR,11aS,11bR,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 163730116
benzyl (1R)-4-[(1R,3aS,5aR,5bR,11aS,13aR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 155028778
benzyl 4-[3a-[2-(4-hydroxyoxan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 123610985

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (CID 144944854) is benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CCC2(NCCCl)CC[C@]3(C)C[C@@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is IGLYKTRWKGPSJK-VRDQKFNOSA-N. The full InChI is InChI=1S/C47H67ClFNO2/c1-32(2)36-17-24-47(50-28-27-48)26-25-43(5)29-35(40(36)47)13-14-39-44(6)20-18-37(42(3,4)38(44)19-21-45(39,43)7)34-15-22-46(31-49,23-16-34)41(51)52-30-33-11-9-8-10-12-33/h8-12,15,18,35-36,38-40,50H,1,13-14,16-17,19-31H2,2-7H3/t35-,36+,38+,39-,40+,43-,44+,45-,46+,47?/m1/s1.
What are the key properties of benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?
benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 732.51 g/mol, XLogP of 11.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-4-[(1R,2R,5R,10S,11R,14R,15S,16R)-19-(2-chloroethylamino)-1,2,6,6,10-pentamethyl-16-prop-1-en-2-yl-7-pentacyclo[12.7.1.02,11.05,10.015,19]docos-7-enyl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 144944854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).