tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate

C46H67NO15S — CID 130177293

IUPACtert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H]2CCC(=O)/C=C/[C@H](O)[C@@H]3OC4CC[C@H](CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@H]6CN(C(=O)OC(C)(C)C)C(=O)O6)O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](OS)[C@@H]3O
InChIInChI=1S/C46H67NO15S/c1-23-16-29-11-14-34-24(2)17-28(55-34)10-8-26(48)9-13-33(50)41-39(51)43(62-63)42-35(60-41)15-12-30(57-42)18-27(49)19-32-37(21-36(56-29)25(23)3)59-38(40(32)54-7)20-31-22-47(44(52)58-31)45(53)61-46(4,5)6/h9,13,23,28-43,50-51,63H,2-3,8,10-12,14-22H2,1,4-7H3/b13-9+/t23-,28+,29+,30-,31+,32+,33+,34+,35?,36-,37+,38-,39-,40-,41+,42+,43-/m1/s1
InChIKeyZMAYGZOABBHAEX-HFCAVSMCSA-N
MW906.10 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 130177293) has the molecular formula C46H67NO15S and a molecular weight of 906.10 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID130177293
Molecular FormulaC46H67NO15S
Molecular Weight906.10 g/mol
Exact Mass905.42
IUPAC Nametert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESC=C1C[C@@H]2CCC(=O)/C=C/[C@H](O)[C@@H]3OC4CC[C@H](CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@H]6CN(C(=O)OC(C)(C)C)C(=O)O6)O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](OS)[C@@H]3O
InChIInChI=1S/C46H67NO15S/c1-23-16-29-11-14-34-24(2)17-28(55-34)10-8-26(48)9-13-33(50)41-39(51)43(62-63)42-35(60-41)15-12-30(57-42)18-27(49)19-32-37(21-36(56-29)25(23)3)59-38(40(32)54-7)20-31-22-47(44(52)58-31)45(53)61-46(4,5)6/h9,13,23,28-43,50-51,63H,2-3,8,10-12,14-22H2,1,4-7H3/b13-9+/t23-,28+,29+,30-,31+,32+,33+,34+,35?,36-,37+,38-,39-,40-,41+,42+,43-/m1/s1
InChIKeyZMAYGZOABBHAEX-HFCAVSMCSA-N
XLogP5.30
TPSA195.05 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.10
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

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CID 118056796
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CID 91869951
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CID 145184534
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CID 58077692
(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
CID 89282780
2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
CID 130341315
tert-butyl N-[(2S)-2-hydroxy-3-[(1S,3S,14R,18S,20R,21R,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate
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(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate (CID 130177293) is tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate is C=C1C[C@@H]2CCC(=O)/C=C/[C@H](O)[C@@H]3OC4CC[C@H](CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@H]6CN(C(=O)OC(C)(C)C)C(=O)O6)O[C@H]5C[C@H]5O[C@@H](CC[C@@H]1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](OS)[C@@H]3O.
What is the InChIKey of tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZMAYGZOABBHAEX-HFCAVSMCSA-N. The full InChI is InChI=1S/C46H67NO15S/c1-23-16-29-11-14-34-24(2)17-28(55-34)10-8-26(48)9-13-33(50)41-39(51)43(62-63)42-35(60-41)15-12-30(57-42)18-27(49)19-32-37(21-36(56-29)25(23)3)59-38(40(32)54-7)20-31-22-47(44(52)58-31)45(53)61-46(4,5)6/h9,13,23,28-43,50-51,63H,2-3,8,10-12,14-22H2,1,4-7H3/b13-9+/t23-,28+,29+,30-,31+,32+,33+,34+,35?,36-,37+,38-,39-,40-,41+,42+,43-/m1/s1.
What are the key properties of tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 906.10 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(1R,3S,5R,6R,7S,11R,15S,16R,17R,18S,19S,20E,25S,28S,31S,33R)-17,19-dihydroxy-6-methoxy-33-methyl-27,34-dimethylidene-9,22-dioxo-16-sulfanyloxy-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-5-yl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 130177293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).