(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one

C47H60N2O11Si2 — CID 102310855

IUPAC(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one
SMILESCO[C@]12ON=C3[C@H]1[C@](O)(C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]31O)[C@](C)(OCOCC[Si](C)(C)C)c1cccc(OCc3ccccc3)c12
InChIInChI=1S/C47H60N2O11Si2/c1-43(2,3)62(9,10)59-37-33-26-45(51)39-40(46(33,52)41(50)35-38(37)58-49-42(35)56-28-31-20-15-12-16-21-31)48-60-47(39,53-5)36-32(44(45,4)57-29-54-24-25-61(6,7)8)22-17-23-34(36)55-27-30-18-13-11-14-19-30/h11-23,33,37,39,51-52H,24-29H2,1-10H3/t33-,37+,39-,44+,45+,46-,47+/m0/s1
InChIKeyVNKFSQZPURSRQT-DMSCQTQMSA-N
MW885.17 g/mol
LogP8.63
Rot. Bonds15

About (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one

(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one (PubChem CID 102310855) has the molecular formula C47H60N2O11Si2 and a molecular weight of 885.17 g/mol. Its IUPAC name is (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one.

Molecular Properties

Compound Name(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one
PubChem CID102310855
Molecular FormulaC47H60N2O11Si2
Molecular Weight885.17 g/mol
Exact Mass884.37
IUPAC Name(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one
SMILESCO[C@]12ON=C3[C@H]1[C@](O)(C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]31O)[C@](C)(OCOCC[Si](C)(C)C)c1cccc(OCc3ccccc3)c12
InChIInChI=1S/C47H60N2O11Si2/c1-43(2,3)62(9,10)59-37-33-26-45(51)39-40(46(33,52)41(50)35-38(37)58-49-42(35)56-28-31-20-15-12-16-21-31)48-60-47(39,53-5)36-32(44(45,4)57-29-54-24-25-61(6,7)8)22-17-23-34(36)55-27-30-18-13-11-14-19-30/h11-23,33,37,39,51-52H,24-29H2,1-10H3/t33-,37+,39-,44+,45+,46-,47+/m0/s1
InChIKeyVNKFSQZPURSRQT-DMSCQTQMSA-N
XLogP8.63
TPSA160.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.17
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one?
The IUPAC name of (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one (CID 102310855) is (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one.
What is the SMILES notation for (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one?
The canonical SMILES for (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one is CO[C@]12ON=C3[C@H]1[C@](O)(C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]31O)[C@](C)(OCOCC[Si](C)(C)C)c1cccc(OCc3ccccc3)c12.
What is the InChIKey of (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one?
The InChIKey is VNKFSQZPURSRQT-DMSCQTQMSA-N. The full InChI is InChI=1S/C47H60N2O11Si2/c1-43(2,3)62(9,10)59-37-33-26-45(51)39-40(46(33,52)41(50)35-38(37)58-49-42(35)56-28-31-20-15-12-16-21-31)48-60-47(39,53-5)36-32(44(45,4)57-29-54-24-25-61(6,7)8)22-17-23-34(36)55-27-30-18-13-11-14-19-30/h11-23,33,37,39,51-52H,24-29H2,1-10H3/t33-,37+,39-,44+,45+,46-,47+/m0/s1.
What are the key properties of (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one?
(2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one has a molecular weight of 885.17 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R,10S,12R,13R,20S,23S)-9-[tert-butyl(dimethyl)silyl]oxy-2,12-dihydroxy-20-methoxy-13-methyl-5,18-bis(phenylmethoxy)-13-(2-trimethylsilylethoxymethoxy)-7,21-dioxa-6,22-diazahexacyclo[10.10.1.02,10.04,8.014,19.020,23]tricosa-1(22),4(8),5,14(19),15,17-hexaen-3-one is sourced from PubChem (CID 102310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).