(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane

C80H78N4O16S — CID 157396825

About (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane

(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane (PubChem CID 157396825) has the molecular formula C80H78N4O16S and a molecular weight of 1383.58 g/mol. Its IUPAC name is (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane.

Molecular Properties

• Compound Name: (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane
• PubChem CID: 157396825
• Molecular Formula: C80H78N4O16S
• Molecular Weight: 1383.58 g/mol
• Exact Mass: 1382.51
• IUPAC Name: (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane
• SMILES: C.C.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(OO)c1cccc(OCc2ccccc2)c1C3=O.C[C@H]1c2cccc(OCc3ccccc3)c2C(=O)[C@@]2(Sc3ccccc3)C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]12
• InChI: InChI=1S/C42H38N2O7S.C36H32N2O9.2CH4/c1-25-29-20-13-21-32(49-23-26-14-7-4-8-15-26)33(29)38(46)42(52-28-18-11-6-12-19-28)30(25)22-31-35(44(2)3)36-34(37(45)41(31,48)40(42)47)39(43-51-36)50-24-27-16-9-5-10-17-27;1-35(47-43)22-15-10-16-25(44-18-20-11-6-4-7-12-20)26(22)30(39)27-23(35)17-24-29(38(2)3)31-28(33(41)36(24,42)32(27)40)34(37-46-31)45-19-21-13-8-5-9-14-21;;/h4-21,25,30-31,35,48H,22-24H2,1-3H3;4-16,24,29,42-43H,17-19H2,1-3H3;2*1H4/t25-,30-,31-,35-,41+,42+;24-,29-,35+,36-;;/m00../s1
• InChIKey: BMRAIWOMISIIMP-ZHPAZWMSSA-N
• XLogP: 13.22
• TPSA: 267.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.58
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane?

The IUPAC name of (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane (CID 157396825) is (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane.

What is the SMILES notation for (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane?

The canonical SMILES for (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane is C.C.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(OO)c1cccc(OCc2ccccc2)c1C3=O.C[C@H]1c2cccc(OCc3ccccc3)c2C(=O)[C@@]2(Sc3ccccc3)C(=O)[C@]3(O)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]12.

What is the InChIKey of (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane?

The InChIKey is BMRAIWOMISIIMP-ZHPAZWMSSA-N. The full InChI is InChI=1S/C42H38N2O7S.C36H32N2O9.2CH4/c1-25-29-20-13-21-32(49-23-26-14-7-4-8-15-26)33(29)38(46)42(52-28-18-11-6-12-19-28)30(25)22-31-35(44(2)3)36-34(37(45)41(31,48)40(42)47)39(43-51-36)50-24-27-16-9-5-10-17-27;1-35(47-43)22-15-10-16-25(44-18-20-11-6-4-7-12-20)26(22)30(39)27-23(35)17-24-29(38(2)3)31-28(33(41)36(24,42)32(27)40)34(37-46-31)45-19-21-13-8-5-9-14-21;;/h4-21,25,30-31,35,48H,22-24H2,1-3H3;4-16,24,29,42-43H,17-19H2,1-3H3;2*1H4/t25-,30-,31-,35-,41+,42+;24-,29-,35+,36-;;/m00../s1.

What are the key properties of (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane?

(3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane has a molecular weight of 1383.58 g/mol, XLogP of 13.22, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,11R,21S)-4-(dimethylamino)-21-hydroperoxy-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),5(9),7,15(20),16,18-hexaene-10,12,14-trione;(1S,3S,4S,11R,13R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione;methane is sourced from PubChem (CID 157396825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).