bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate

C162H248N2O38Si2 — CID 159830407

About bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate

bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate (PubChem CID 159830407) has the molecular formula C162H248N2O38Si2 and a molecular weight of 2887.91 g/mol. Its IUPAC name is bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate
• PubChem CID: 159830407
• Molecular Formula: C162H248N2O38Si2
• Molecular Weight: 2887.91 g/mol
• Exact Mass: 2885.71
• IUPAC Name: bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate
• SMILES: C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(C)C(CC)OC1C3C.C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(C)C(CC)OC1C3C.C=CCOC(=O)NCC1OC(C(C)CC(=O)CC(C)C(/C=C/C(C)=O)OCc2ccc(OC)cc2)C(O[Si](C)(C)C(C)(C)C)CC1C.C=CCOC(=O)NCC1OC(C(C)CC(=O)CC(C)C(/C=C\C(C)O)OCc2ccc(OC)cc2)C(O[Si](C)(C)C(C)(C)C)CC1C
• InChI: InChI=1S/2C44H64O11.C37H61NO8Si.C37H59NO8Si/c2*1-8-29-23(4)17-33-36(50-29)25(6)37-34(49-33)19-32-24(5)21(2)15-26(47-32)9-11-30-22(3)16-28(46-30)13-14-44-20-43(7)42(55-44)41-40(53-43)39(54-44)38-31(51-41)12-10-27(48-38)18-35(45)52-37;2*1-12-19-43-36(41)38-23-34-26(3)22-33(46-47(10,11)37(6,7)8)35(45-34)27(4)21-30(40)20-25(2)32(18-13-28(5)39)44-24-29-14-16-31(42-9)17-15-29/h2*21,23,25-34,36-42H,3,5,8-20H2,1-2,4,6-7H3;12-18,25-28,32-35,39H,1,19-24H2,2-11H3,(H,38,41);12-18,25-27,32-35H,1,19-24H2,2-11H3,(H,38,41)/b;;18-13-;18-13+
• InChIKey: NNJTXRLCBVCNOR-QYONFECDSA-N
• XLogP: 27.24
• TPSA: 440.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 38
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2887.91
LogP ≤ 5	27.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate?

The IUPAC name of bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate (CID 159830407) is bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate.

What is the SMILES notation for bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate?

The canonical SMILES for bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate is C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(C)C(CC)OC1C3C.C=C1CC2CCC34CC5(C)OC6C(O3)C3OC(CCC3OC6C5O4)CC(=O)OC3C(CC4OC(CCC1O2)CC(C)C4=C)OC1CC(C)C(CC)OC1C3C.C=CCOC(=O)NCC1OC(C(C)CC(=O)CC(C)C(/C=C/C(C)=O)OCc2ccc(OC)cc2)C(O[Si](C)(C)C(C)(C)C)CC1C.C=CCOC(=O)NCC1OC(C(C)CC(=O)CC(C)C(/C=C\C(C)O)OCc2ccc(OC)cc2)C(O[Si](C)(C)C(C)(C)C)CC1C.

What is the InChIKey of bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate?

The InChIKey is NNJTXRLCBVCNOR-QYONFECDSA-N. The full InChI is InChI=1S/2C44H64O11.C37H61NO8Si.C37H59NO8Si/c2*1-8-29-23(4)17-33-36(50-29)25(6)37-34(49-33)19-32-24(5)21(2)15-26(47-32)9-11-30-22(3)16-28(46-30)13-14-44-20-43(7)42(55-44)41-40(53-43)39(54-44)38-31(51-41)12-10-27(48-38)18-35(45)52-37;2*1-12-19-43-36(41)38-23-34-26(3)22-33(46-47(10,11)37(6,7)8)35(45-34)27(4)21-30(40)20-25(2)32(18-13-28(5)39)44-24-29-14-16-31(42-9)17-15-29/h2*21,23,25-34,36-42H,3,5,8-20H2,1-2,4,6-7H3;12-18,25-28,32-35,39H,1,19-24H2,2-11H3,(H,38,41);12-18,25-27,32-35H,1,19-24H2,2-11H3,(H,38,41)/b;;18-13-;18-13+.

What are the key properties of bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate?

bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate has a molecular weight of 2887.91 g/mol, XLogP of 27.24, 38 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37R,38R,40R,41S)-23-ethyl-14,22,26,38-tetramethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one);prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-10-hydroxy-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate;prop-2-enyl N-[[(2S,3R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E,2S,6S,7S)-7-[(4-methoxyphenyl)methoxy]-6-methyl-4,10-dioxoundec-8-en-2-yl]-3-methyloxan-2-yl]methyl]carbamate is sourced from PubChem (CID 159830407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).