benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane

C96H141NO12S — CID 123310530

IUPACbenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OCC4(C)CCOCC4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)N2CC23CCOCC3)cc1
InChIInChI=1S/C45H68O5.C38H56O4.C13H17NO3S/c1-30(2)32(4)41(6)19-20-43(8)34-15-16-36-42(7)28-48-29-45(36,25-31(3)38(42)50-27-40(5)21-23-47-24-22-40)35(34)17-18-44(43,9)37(41)39(46)49-26-33-13-11-10-12-14-33;1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11-2-4-12(5-3-11)18(15,16)14-10-13(14)6-8-17-9-7-13/h10-14,17,30-32,34,36-38H,15-16,18-29H2,1-9H3;9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;2-5H,6-10H2,1H3/t31-,32-,34+,36+,37-,38+,41-,42+,43-,44+,45+;25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m11./s1
InChIKeyAGXUYRXESXTYAS-SHNYHAPRSA-N
MW1533.25 g/mol
LogP19.85
Rot. Bonds15

About benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane (PubChem CID 123310530) has the molecular formula C96H141NO12S and a molecular weight of 1533.25 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane.

Molecular Properties

Compound Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane
PubChem CID123310530
Molecular FormulaC96H141NO12S
Molecular Weight1533.25 g/mol
Exact Mass1532.02
IUPAC Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane
SMILESCC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OCC4(C)CCOCC4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)N2CC23CCOCC3)cc1
InChIInChI=1S/C45H68O5.C38H56O4.C13H17NO3S/c1-30(2)32(4)41(6)19-20-43(8)34-15-16-36-42(7)28-48-29-45(36,25-31(3)38(42)50-27-40(5)21-23-47-24-22-40)35(34)17-18-44(43,9)37(41)39(46)49-26-33-13-11-10-12-14-33;1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11-2-4-12(5-3-11)18(15,16)14-10-13(14)6-8-17-9-7-13/h10-14,17,30-32,34,36-38H,15-16,18-29H2,1-9H3;9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;2-5H,6-10H2,1H3/t31-,32-,34+,36+,37-,38+,41-,42+,43-,44+,45+;25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m11./s1
InChIKeyAGXUYRXESXTYAS-SHNYHAPRSA-N
XLogP19.85
TPSA156.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.25
LogP ≤ 519.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane?
The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane (CID 123310530) is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane.
What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane?
The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](O)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@]4(C)[C@@H](OCC4(C)CCOCC4)[C@H](C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)N2CC23CCOCC3)cc1.
What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane?
The InChIKey is AGXUYRXESXTYAS-SHNYHAPRSA-N. The full InChI is InChI=1S/C45H68O5.C38H56O4.C13H17NO3S/c1-30(2)32(4)41(6)19-20-43(8)34-15-16-36-42(7)28-48-29-45(36,25-31(3)38(42)50-27-40(5)21-23-47-24-22-40)35(34)17-18-44(43,9)37(41)39(46)49-26-33-13-11-10-12-14-33;1-24(2)26(4)34(5)18-19-36(7)28-14-15-30-35(6)22-41-23-38(30,20-25(3)32(35)39)29(28)16-17-37(36,8)31(34)33(40)42-21-27-12-10-9-11-13-27;1-11-2-4-12(5-3-11)18(15,16)14-10-13(14)6-8-17-9-7-13/h10-14,17,30-32,34,36-38H,15-16,18-29H2,1-9H3;9-13,16,24-26,28,30-32,39H,14-15,17-23H2,1-8H3;2-5H,6-10H2,1H3/t31-,32-,34+,36+,37-,38+,41-,42+,43-,44+,45+;25-,26-,28+,30+,31-,32+,34-,35+,36-,37+,38+;/m11./s1.
What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane?
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane has a molecular weight of 1533.25 g/mol, XLogP of 19.85, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-21-hydroxy-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21S)-5,7,10,15,20-pentamethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(4-methyloxan-4-yl)methoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate;1-(4-methylphenyl)sulfonyl-6-oxa-1-azaspiro[2.5]octane is sourced from PubChem (CID 123310530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).