(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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

C49H61N3O8Si — CID 174035941

IUPAC(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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
SMILESCCCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)cc([C@@H]5CCCN5CC)c(OC)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C49H61N3O8Si/c1-9-23-50-41-35-26-32-25-34-39(37(57-28-30-18-13-11-14-19-30)27-33(43(34)56-6)36-22-17-24-52(36)10-2)42(53)38(32)45(54)49(35,60-61(7,8)48(3,4)5)46(55)40-44(41)59-51-47(40)58-29-31-20-15-12-16-21-31/h11-16,18-21,27,32,35-36,41,50,53H,9-10,17,22-26,28-29H2,1-8H3/t32-,35-,36-,41-,49?/m0/s1
InChIKeyUTSHFTJLYOEBQE-PZCYOHMWSA-N
MW848.13 g/mol
LogP9.73
Rot. Bonds14

About (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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

(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 (PubChem CID 174035941) has the molecular formula C49H61N3O8Si and a molecular weight of 848.13 g/mol. Its IUPAC name is (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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.

Molecular Properties

Compound Name(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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
PubChem CID174035941
Molecular FormulaC49H61N3O8Si
Molecular Weight848.13 g/mol
Exact Mass847.42
IUPAC Name(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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
SMILESCCCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)cc([C@@H]5CCCN5CC)c(OC)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C49H61N3O8Si/c1-9-23-50-41-35-26-32-25-34-39(37(57-28-30-18-13-11-14-19-30)27-33(43(34)56-6)36-22-17-24-52(36)10-2)42(53)38(32)45(54)49(35,60-61(7,8)48(3,4)5)46(55)40-44(41)59-51-47(40)58-29-31-20-15-12-16-21-31/h11-16,18-21,27,32,35-36,41,50,53H,9-10,17,22-26,28-29H2,1-8H3/t32-,35-,36-,41-,49?/m0/s1
InChIKeyUTSHFTJLYOEBQE-PZCYOHMWSA-N
XLogP9.73
TPSA132.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.13
LogP ≤ 59.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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?
The IUPAC name of (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 (CID 174035941) is (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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.
What is the SMILES notation for (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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?
The canonical SMILES for (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 is CCCN[C@@H]1c2onc(OCc3ccccc3)c2C(=O)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(OCc5ccccc5)cc([C@@H]5CCCN5CC)c(OC)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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?
The InChIKey is UTSHFTJLYOEBQE-PZCYOHMWSA-N. The full InChI is InChI=1S/C49H61N3O8Si/c1-9-23-50-41-35-26-32-25-34-39(37(57-28-30-18-13-11-14-19-30)27-33(43(34)56-6)36-22-17-24-52(36)10-2)42(53)38(32)45(54)49(35,60-61(7,8)48(3,4)5)46(55)40-44(41)59-51-47(40)58-29-31-20-15-12-16-21-31/h11-16,18-21,27,32,35-36,41,50,53H,9-10,17,22-26,28-29H2,1-8H3/t32-,35-,36-,41-,49?/m0/s1.
What are the key properties of (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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?
(1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 has a molecular weight of 848.13 g/mol, XLogP of 9.73, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-11-[tert-butyl(dimethyl)silyl]oxy-18-[(2S)-1-ethylpyrrolidin-2-yl]-14-hydroxy-19-methoxy-8,16-bis(phenylmethoxy)-4-(propylamino)-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 is sourced from PubChem (CID 174035941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).