(1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate

C84H147O18- — CID 90833234

About (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate

(1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate (PubChem CID 90833234) has the molecular formula C84H147O18- and a molecular weight of 1445.08 g/mol. Its IUPAC name is (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate.

Molecular Properties

• Compound Name: (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate
• PubChem CID: 90833234
• Molecular Formula: C84H147O18-
• Molecular Weight: 1445.08 g/mol
• Exact Mass: 1444.06
• IUPAC Name: (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate
• SMILES: C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C[O-])[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2
• InChI: InChI=1S/C42H73O10.C42H74O8/c1-16-31-42(21-45-42)36-25(5)33(51-41(14,15)52-36)22(2)18-40(12,13)35(50-38-24(4)30(20-43)17-23(3)46-38)26(6)34(27(7)37(44)48-31)49-32-19-39(10,11)28(8)29(9)47-32;1-18-32-26(6)36-27(7)34(49-42(16,17)50-36)23(3)20-41(14,15)37(48-39-25(5)22(2)19-24(4)44-39)28(8)35(29(9)38(43)46-32)47-33-21-40(12,13)30(10)31(11)45-33/h22-36,38H,16-21H2,1-15H3;22-25,27-37,39H,6,18-21H2,1-5,7-17H3/q-1;/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32?,33+,34+,35-,36-,38?,42-;22-,23+,24+,25+,27-,28?,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?/m10/s1
• InChIKey: VJDFXAKHWOEWHM-HTMANGJKSA-N
• XLogP: 16.22
• TPSA: 198.95 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.08
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate?

The IUPAC name of (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate (CID 90833234) is (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate.

What is the SMILES notation for (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate?

The canonical SMILES for (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate is C=C1[C@@H](CC)OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)C(C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]1[C@H]2C.CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C[O-])[C@H]2C)C(C)(C)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@@]12CO2.

What is the InChIKey of (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate?

The InChIKey is VJDFXAKHWOEWHM-HTMANGJKSA-N. The full InChI is InChI=1S/C42H73O10.C42H74O8/c1-16-31-42(21-45-42)36-25(5)33(51-41(14,15)52-36)22(2)18-40(12,13)35(50-38-24(4)30(20-43)17-23(3)46-38)26(6)34(27(7)37(44)48-31)49-32-19-39(10,11)28(8)29(9)47-32;1-18-32-26(6)36-27(7)34(49-42(16,17)50-36)23(3)20-41(14,15)37(48-39-25(5)22(2)19-24(4)44-39)28(8)35(29(9)38(43)46-32)47-33-21-40(12,13)30(10)31(11)45-33/h22-36,38H,16-21H2,1-15H3;22-25,27-37,39H,6,18-21H2,1-5,7-17H3/q-1;/t22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32?,33+,34+,35-,36-,38?,42-;22-,23+,24+,25+,27-,28?,29+,30-,31-,32+,33?,34-,35-,36-,37+,39?/m10/s1.

What are the key properties of (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate?

(1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate has a molecular weight of 1445.08 g/mol, XLogP of 16.22, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-2-methylidene-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-9-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-4,14,16-trioxabicyclo[11.3.1]heptadecan-5-one;[(3R,4S,6R)-2-[(1R,2R,3R,6R,7S,8S,9R,12R,13S,17S)-3-ethyl-6,8,10,10,12,15,15,17-octamethyl-5-oxo-7-[(5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxyspiro[4,14,16-trioxabicyclo[11.3.1]heptadecane-2,2'-oxirane]-9-yl]oxy-3,6-dimethyloxan-4-yl]methanolate is sourced from PubChem (CID 90833234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).