benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate

C38H47NO7S — CID 91615070

IUPACbenzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C38H47NO7S/c1-7-12-29-35(46-37(43)44-23-27-15-9-8-10-16-27)25(3)14-11-13-24(2)17-19-31(28-18-20-32-30(21-28)39-26(4)47-32)45-34(41)22-33(40)38(5,6)36(29)42/h7-10,15-18,20-21,25,29,31,33,35,40H,1,11-14,19,22-23H2,2-6H3/t25-,29+,31-,33-,35-/m0/s1
InChIKeyBBDKJMLEJUHUDP-JDULYXRESA-N
MW661.86 g/mol
LogP8.61
Rot. Bonds6

About benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate

benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate (PubChem CID 91615070) has the molecular formula C38H47NO7S and a molecular weight of 661.86 g/mol. Its IUPAC name is benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate
PubChem CID91615070
Molecular FormulaC38H47NO7S
Molecular Weight661.86 g/mol
Exact Mass661.31
IUPAC Namebenzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccccc1
InChIInChI=1S/C38H47NO7S/c1-7-12-29-35(46-37(43)44-23-27-15-9-8-10-16-27)25(3)14-11-13-24(2)17-19-31(28-18-20-32-30(21-28)39-26(4)47-32)45-34(41)22-33(40)38(5,6)36(29)42/h7-10,15-18,20-21,25,29,31,33,35,40H,1,11-14,19,22-23H2,2-6H3/t25-,29+,31-,33-,35-/m0/s1
InChIKeyBBDKJMLEJUHUDP-JDULYXRESA-N
XLogP8.61
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.86
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate with MolForge

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Related Compounds

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 68812052
[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate
CID 91180754
[(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 91525919
prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-methoxyphenoxy]oxane-2-carboxylate
CID 173126459
[4-[[(4S,7R,8S,9S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-chlorophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87695993
[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-chlorophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 87695746
[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87695994
[4-[[(1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 87696069
[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 87695898
[4-[[(4S,7R,8S,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 87696063
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 67546379
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(4S,7R,8S,9S,16S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-4-nitrophenoxy]oxane-2-carboxylate
CID 173199058

Frequently Asked Questions

What is the IUPAC name of benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate?
The IUPAC name of benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate (CID 91615070) is benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate.
What is the SMILES notation for benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate?
The canonical SMILES for benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate?
The InChIKey is BBDKJMLEJUHUDP-JDULYXRESA-N. The full InChI is InChI=1S/C38H47NO7S/c1-7-12-29-35(46-37(43)44-23-27-15-9-8-10-16-27)25(3)14-11-13-24(2)17-19-31(28-18-20-32-30(21-28)39-26(4)47-32)45-34(41)22-33(40)38(5,6)36(29)42/h7-10,15-18,20-21,25,29,31,33,35,40H,1,11-14,19,22-23H2,2-6H3/t25-,29+,31-,33-,35-/m0/s1.
What are the key properties of benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate?
benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate has a molecular weight of 661.86 g/mol, XLogP of 8.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate is sourced from PubChem (CID 91615070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).