bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane

C193H323NO27 — CID 158915988

About bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane

bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane (PubChem CID 158915988) has the molecular formula C193H323NO27 and a molecular weight of 3089.69 g/mol. Its IUPAC name is bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane.

Molecular Properties

• Compound Name: bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane
• PubChem CID: 158915988
• Molecular Formula: C193H323NO27
• Molecular Weight: 3089.69 g/mol
• Exact Mass: 3087.39
• IUPAC Name: bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane
• SMILES: CCC1O[C@H](OCCCCCOC)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.CCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C.CCCCCCCCCCCCCCCCCCOCC(COC)OCCCCCCCCCCCCCCCCCC.COCCCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.COCCCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.COCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C43H79NO2.C40H82O3.C32H56O3.2C28H36O7.C22H34O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44-41(45)27-22-34(2)38-25-26-39-37-24-23-35-33-36(46-5)28-30-42(35,3)40(37)29-31-43(38,39)4;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-39-40(38-41-3)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-32(8)20-18-29-28(7)30(34-22-21-33-9)26(5)27(6)31(29)35-32;2*1-20-21(2)25(35-27(30)23-15-9-5-10-16-23)28(32-18-12-6-11-17-31-3)34-24(20)19-33-26(29)22-13-7-4-8-14-22;1-5-19-16(2)17(3)20(27-21(23)18-12-8-6-9-13-18)22(26-19)25-15-11-7-10-14-24-4/h34-40H,6-33H2,1-5H3,(H,44,45);40H,4-39H2,1-3H3;23-25H,10-22H2,1-9H3;2*4-5,7-10,13-16,20-21,24-25,28H,6,11-12,17-19H2,1-3H3;6,8-9,12-13,16-17,19-20,22H,5,7,10-11,14-15H2,1-4H3/t34-,35-,36-,37?,38-,39?,40?,42+,43-;;24-,25-,32-;2*20-,21+,24?,25?,28-;16-,17-,19?,20?,22-/m1.1110/s1
• InChIKey: JHFRTBIOYIKANH-LNKVCQLFSA-N
• XLogP: 49.42
• TPSA: 308.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 111
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3089.69
LogP ≤ 5	49.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane?

The IUPAC name of bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane (CID 158915988) is bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane.

What is the SMILES notation for bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane?

The canonical SMILES for bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane is CCC1O[C@H](OCCCCCOC)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.CCCCCCCCCCCCCCCCCCNC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C.CCCCCCCCCCCCCCCCCCOCC(COC)OCCCCCCCCCCCCCCCCCC.COCCCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.COCCCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.COCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane?

The InChIKey is JHFRTBIOYIKANH-LNKVCQLFSA-N. The full InChI is InChI=1S/C43H79NO2.C40H82O3.C32H56O3.2C28H36O7.C22H34O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-44-41(45)27-22-34(2)38-25-26-39-37-24-23-35-33-36(46-5)28-30-42(35,3)40(37)29-31-43(38,39)4;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-39-40(38-41-3)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-19-32(8)20-18-29-28(7)30(34-22-21-33-9)26(5)27(6)31(29)35-32;2*1-20-21(2)25(35-27(30)23-15-9-5-10-16-23)28(32-18-12-6-11-17-31-3)34-24(20)19-33-26(29)22-13-7-4-8-14-22;1-5-19-16(2)17(3)20(27-21(23)18-12-8-6-9-13-18)22(26-19)25-15-11-7-10-14-24-4/h34-40H,6-33H2,1-5H3,(H,44,45);40H,4-39H2,1-3H3;23-25H,10-22H2,1-9H3;2*4-5,7-10,13-16,20-21,24-25,28H,6,11-12,17-19H2,1-3H3;6,8-9,12-13,16-17,19-20,22H,5,7,10-11,14-15H2,1-4H3/t34-,35-,36-,37?,38-,39?,40?,42+,43-;;24-,25-,32-;2*20-,21+,24?,25?,28-;16-,17-,19?,20?,22-/m1.1110/s1.

What are the key properties of bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane?

bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane has a molecular weight of 3089.69 g/mol, XLogP of 49.42, 111 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3R,4S,6R)-5-benzoyloxy-6-(5-methoxypentoxy)-3,4-dimethyloxan-2-yl]methyl benzoate);[(2S,4S,5S)-6-ethyl-2-(5-methoxypentoxy)-4,5-dimethyloxan-3-yl] benzoate;(4R)-4-[(3R,5R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide;(2R)-6-(2-methoxyethoxy)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene;1-(3-methoxy-2-octadecoxypropoxy)octadecane is sourced from PubChem (CID 158915988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).