(3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one

C76H136O15SSi5 — CID 91432745

About (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one

(3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one (PubChem CID 91432745) has the molecular formula C76H136O15SSi5 and a molecular weight of 1462.41 g/mol. Its IUPAC name is (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one.

Molecular Properties

• Compound Name: (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
• PubChem CID: 91432745
• Molecular Formula: C76H136O15SSi5
• Molecular Weight: 1462.41 g/mol
• Exact Mass: 1460.84
• IUPAC Name: (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
• SMILES: C=C1C[C@@H]2CCC(O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C(S(=O)(=O)c5ccccc5)[C@H]5[C@H](CC6O[C@@H](CCC1O2)C[C@@H](C)C6=C)OC(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]5OC)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C76H136O15SSi5/c1-49-43-54-38-41-59-50(2)44-53(83-59)37-35-52(77)36-40-61(89-95(24,25)74(10,11)12)68-70(91-97(28,29)76(16,17)18)69(90-96(26,27)75(13,14)15)67-60(87-68)42-39-55(85-67)45-58(78)71(92(79,80)57-33-31-30-32-34-57)65-63(47-62(84-54)51(49)3)86-64(66(65)81-19)46-56(88-94(22,23)73(7,8)9)48-82-93(20,21)72(4,5)6/h30-34,36,40,49,52-56,59-71,77H,2-3,35,37-39,41-48H2,1,4-29H3/t49-,52?,53+,54+,55?,56+,59?,60+,61+,62?,63+,64?,65+,66+,67+,68+,69+,70-,71?/m1/s1
• InChIKey: GGNYLJJNMMNJIV-WFOJJRRGSA-N
• XLogP: 17.42
• TPSA: 172.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.41
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The IUPAC name of (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one (CID 91432745) is (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one.

What is the SMILES notation for (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The canonical SMILES for (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one is C=C1C[C@@H]2CCC(O)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C(S(=O)(=O)c5ccccc5)[C@H]5[C@H](CC6O[C@@H](CCC1O2)C[C@@H](C)C6=C)OC(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]5OC)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

The InChIKey is GGNYLJJNMMNJIV-WFOJJRRGSA-N. The full InChI is InChI=1S/C76H136O15SSi5/c1-49-43-54-38-41-59-50(2)44-53(83-59)37-35-52(77)36-40-61(89-95(24,25)74(10,11)12)68-70(91-97(28,29)76(16,17)18)69(90-96(26,27)75(13,14)15)67-60(87-68)42-39-55(85-67)45-58(78)71(92(79,80)57-33-31-30-32-34-57)65-63(47-62(84-54)51(49)3)86-64(66(65)81-19)46-56(88-94(22,23)73(7,8)9)48-82-93(20,21)72(4,5)6/h30-34,36,40,49,52-56,59-71,77H,2-3,35,37-39,41-48H2,1,4-29H3/t49-,52?,53+,54+,55?,56+,59?,60+,61+,62?,63+,64?,65+,66+,67+,68+,69+,70-,71?/m1/s1.

What are the key properties of (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one?

(3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one has a molecular weight of 1462.41 g/mol, XLogP of 17.42, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,14S,15S,16S,17R,18S,19S,25S,31S,33R)-8-(benzenesulfonyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-22-hydroxy-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one is sourced from PubChem (CID 91432745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).