(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C82H100N4O16Si2 — CID 159922468

IUPAC(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)Oc1ccccc1.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.Cc1cccc2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@H]2C
InChIInChI=1S/C36H44N2O6Si.C26H34N2O5Si.C20H22O5/c1-20-14-13-17-23-21(2)24-18-25-29(38(6)7)31-28(34(37-43-31)42-19-22-15-11-10-12-16-22)33(41)36(25,44-45(8,9)35(3,4)5)32(40)27(24)30(39)26(20)23;1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-5-14-10-9-13-16(24-19(22)25-20(2,3)4)17(14)18(21)23-15-11-7-6-8-12-15/h10-17,21,24-25,29,39H,18-19H2,1-9H3;8-13,15,18,21H,14,16H2,1-7H3;6-13H,5H2,1-4H3/t21-,24+,25-,29-,36-;18-,21-,26-;/m00./s1
InChIKeyRKSNCYGIILIMIV-HQPRAFHASA-N
MW1453.89 g/mol
LogP17.15
Rot. Bonds16

About (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 159922468) has the molecular formula C82H100N4O16Si2 and a molecular weight of 1453.89 g/mol. Its IUPAC name is (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Name(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID159922468
Molecular FormulaC82H100N4O16Si2
Molecular Weight1453.89 g/mol
Exact Mass1452.67
IUPAC Name(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)Oc1ccccc1.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.Cc1cccc2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@H]2C
InChIInChI=1S/C36H44N2O6Si.C26H34N2O5Si.C20H22O5/c1-20-14-13-17-23-21(2)24-18-25-29(38(6)7)31-28(34(37-43-31)42-19-22-15-11-10-12-16-22)33(41)36(25,44-45(8,9)35(3,4)5)32(40)27(24)30(39)26(20)23;1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-5-14-10-9-13-16(24-19(22)25-20(2,3)4)17(14)18(21)23-15-11-7-6-8-12-15/h10-17,21,24-25,29,39H,18-19H2,1-9H3;8-13,15,18,21H,14,16H2,1-7H3;6-13H,5H2,1-4H3/t21-,24+,25-,29-,36-;18-,21-,26-;/m00./s1
InChIKeyRKSNCYGIILIMIV-HQPRAFHASA-N
XLogP17.15
TPSA245.80 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.89
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 159922468) is (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CCc1cccc(OC(=O)OC(C)(C)C)c1C(=O)Oc1ccccc1.CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C=CC[C@@H]12.Cc1cccc2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1[C@H]2C.
What is the InChIKey of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is RKSNCYGIILIMIV-HQPRAFHASA-N. The full InChI is InChI=1S/C36H44N2O6Si.C26H34N2O5Si.C20H22O5/c1-20-14-13-17-23-21(2)24-18-25-29(38(6)7)31-28(34(37-43-31)42-19-22-15-11-10-12-16-22)33(41)36(25,44-45(8,9)35(3,4)5)32(40)27(24)30(39)26(20)23;1-25(2,3)34(6,7)33-26-18(14-11-15-19(26)29)21(28(4)5)22-20(23(26)30)24(27-32-22)31-16-17-12-9-8-10-13-17;1-5-14-10-9-13-16(24-19(22)25-20(2,3)4)17(14)18(21)23-15-11-7-6-8-12-15/h10-17,21,24-25,29,39H,18-19H2,1-9H3;8-13,15,18,21H,14,16H2,1-7H3;6-13H,5H2,1-4H3/t21-,24+,25-,29-,36-;18-,21-,26-;/m00./s1.
What are the key properties of (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
(4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 1453.89 g/mol, XLogP of 17.15, 16 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS,9S)-4a-[tert-butyl(dimethyl)silyl]oxy-9-(dimethylamino)-3-phenylmethoxy-8a,9-dihydro-8H-benzo[f][1,2]benzoxazole-4,5-dione;(1R,3S,4S,11S,21R)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-14-hydroxy-16,21-dimethyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione;phenyl 2-ethyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 159922468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).