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

C48H54N2O7SSi — CID 11262946

IUPAC(1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1c2c(OCc3ccccc3)cccc2[C@H](C)[C@@H]2C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C(=O)[C@]12Sc1ccccc1
InChIInChI=1S/C48H54N2O7SSi/c1-7-59(8-2,9-3)57-44-39-35(26-19-27-38(39)54-29-32-20-13-10-14-21-32)31(4)36-28-37-41(50(5)6)42-40(45(49-56-42)55-30-33-22-15-11-16-23-33)43(51)47(37,53)46(52)48(36,44)58-34-24-17-12-18-25-34/h10-27,31,36-37,41,44,53H,7-9,28-30H2,1-6H3/t31-,36-,37-,41-,44+,47+,48+/m0/s1
InChIKeyBJHJENMSHDGMCJ-TXVMAQQUSA-N
MW831.12 g/mol
LogP9.98
Rot. Bonds14

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

(1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione (PubChem CID 11262946) has the molecular formula C48H54N2O7SSi and a molecular weight of 831.12 g/mol. Its IUPAC name is (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione.

Molecular Properties

Compound Name(1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione
PubChem CID11262946
Molecular FormulaC48H54N2O7SSi
Molecular Weight831.12 g/mol
Exact Mass830.34
IUPAC Name(1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione
SMILESCC[Si](CC)(CC)O[C@@H]1c2c(OCc3ccccc3)cccc2[C@H](C)[C@@H]2C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C(=O)[C@]12Sc1ccccc1
InChIInChI=1S/C48H54N2O7SSi/c1-7-59(8-2,9-3)57-44-39-35(26-19-27-38(39)54-29-32-20-13-10-14-21-32)31(4)36-28-37-41(50(5)6)42-40(45(49-56-42)55-30-33-22-15-11-16-23-33)43(51)47(37,53)46(52)48(36,44)58-34-24-17-12-18-25-34/h10-27,31,36-37,41,44,53H,7-9,28-30H2,1-6H3/t31-,36-,37-,41-,44+,47+,48+/m0/s1
InChIKeyBJHJENMSHDGMCJ-TXVMAQQUSA-N
XLogP9.98
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione?
The IUPAC name of (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione (CID 11262946) is (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione.
What is the SMILES notation for (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione?
The canonical SMILES for (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione is CC[Si](CC)(CC)O[C@@H]1c2c(OCc3ccccc3)cccc2[C@H](C)[C@@H]2C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O)C(=O)[C@]12Sc1ccccc1.
What is the InChIKey of (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione?
The InChIKey is BJHJENMSHDGMCJ-TXVMAQQUSA-N. The full InChI is InChI=1S/C48H54N2O7SSi/c1-7-59(8-2,9-3)57-44-39-35(26-19-27-38(39)54-29-32-20-13-10-14-21-32)31(4)36-28-37-41(50(5)6)42-40(45(49-56-42)55-30-33-22-15-11-16-23-33)43(51)47(37,53)46(52)48(36,44)58-34-24-17-12-18-25-34/h10-27,31,36-37,41,44,53H,7-9,28-30H2,1-6H3/t31-,36-,37-,41-,44+,47+,48+/m0/s1.
What are the key properties of (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione?
(1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione has a molecular weight of 831.12 g/mol, XLogP of 9.98, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,11R,13R,14R,21R)-4-(dimethylamino)-11-hydroxy-21-methyl-8,16-bis(phenylmethoxy)-13-phenylsulfanyl-14-triethylsilyloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12-dione is sourced from PubChem (CID 11262946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).