[(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate

C129H193NO20S2 — CID 158210477

About [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate

[(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate (PubChem CID 158210477) has the molecular formula C129H193NO20S2 and a molecular weight of 2142.08 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate
• PubChem CID: 158210477
• Molecular Formula: C129H193NO20S2
• Molecular Weight: 2142.08 g/mol
• Exact Mass: 2140.36
• IUPAC Name: [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate
• SMILES: CC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1NC(C)=O.CC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.CC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.CCC1O[C@H](OCCCCC(C)=O)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C31H52OS2.C28H34O7.C25H42O.C23H33NO6.C22H32O5/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-20-25(34-33-19-16-23(4)32)14-17-30(24,5)29(26)15-18-31(27,28)6;1-19(29)12-10-11-17-32-28-25(35-27(31)23-15-8-5-9-16-23)21(3)20(2)24(34-28)18-33-26(30)22-13-6-4-7-14-22;1-17(8-9-18(2)26)21-12-13-22-20-11-10-19-7-5-6-15-24(19,3)23(20)14-16-25(21,22)4;1-15(25)10-8-9-13-28-23-21(24-18(4)26)17(3)16(2)20(30-23)14-29-22(27)19-11-6-5-7-12-19;1-5-19-16(3)17(4)20(27-21(24)18-12-7-6-8-13-18)22(26-19)25-14-10-9-11-15(2)23/h10,21-22,25-29H,7-9,11-20H2,1-6H3;4-9,13-16,20-21,24-25,28H,10-12,17-18H2,1-3H3;17,19-23H,5-16H2,1-4H3;5-7,11-12,16-17,20-21,23H,8-10,13-14H2,1-4H3,(H,24,26);6-8,12-13,16-17,19-20,22H,5,9-11,14H2,1-4H3/t22-,25+,26?,27-,28?,29?,30+,31-;20-,21+,24?,25?,28-;17-,19+,20+,21-,22+,23+,24+,25-;16-,17+,20?,21?,23-;16-,17-,19?,20?,22-/m11110/s1
• InChIKey: GCAARWNCXJYIIG-ZLOTVNKHSA-N
• XLogP: 29.16
• TPSA: 275.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2142.08
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate (CID 158210477) is [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate is CC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1NC(C)=O.CC(=O)CCCCO[C@@H]1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](C)C1OC(=O)c1ccccc1.CC(=O)CCSS[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.CCC1O[C@H](OCCCCC(C)=O)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1C.

What is the InChIKey of [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate?

The InChIKey is GCAARWNCXJYIIG-ZLOTVNKHSA-N. The full InChI is InChI=1S/C31H52OS2.C28H34O7.C25H42O.C23H33NO6.C22H32O5/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-20-25(34-33-19-16-23(4)32)14-17-30(24,5)29(26)15-18-31(27,28)6;1-19(29)12-10-11-17-32-28-25(35-27(31)23-15-8-5-9-16-23)21(3)20(2)24(34-28)18-33-26(30)22-13-6-4-7-14-22;1-17(8-9-18(2)26)21-12-13-22-20-11-10-19-7-5-6-15-24(19,3)23(20)14-16-25(21,22)4;1-15(25)10-8-9-13-28-23-21(24-18(4)26)17(3)16(2)20(30-23)14-29-22(27)19-11-6-5-7-12-19;1-5-19-16(3)17(4)20(27-21(24)18-12-7-6-8-13-18)22(26-19)25-14-10-9-11-15(2)23/h10,21-22,25-29H,7-9,11-20H2,1-6H3;4-9,13-16,20-21,24-25,28H,10-12,17-18H2,1-3H3;17,19-23H,5-16H2,1-4H3;5-7,11-12,16-17,20-21,23H,8-10,13-14H2,1-4H3,(H,24,26);6-8,12-13,16-17,19-20,22H,5,9-11,14H2,1-4H3/t22-,25+,26?,27-,28?,29?,30+,31-;20-,21+,24?,25?,28-;17-,19+,20+,21-,22+,23+,24+,25-;16-,17+,20?,21?,23-;16-,17-,19?,20?,22-/m11110/s1.

What are the key properties of [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate?

[(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate has a molecular weight of 2142.08 g/mol, XLogP of 29.16, 44 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-5-acetamido-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;[(3R,4S,6R)-5-benzoyloxy-3,4-dimethyl-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate;4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]butan-2-one;(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one;[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxohexoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 158210477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).