methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate

C48H60O13 — CID 157162730

IUPACmethyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
SMILESCOC(=O)C1CC23O[C@H]2C(=O)CC[C@]3(C)[C@@]23O[C@H]2C[C@@]2(C)C(CCC24CCC(=O)O4)C13.COC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C1C1CCC3(CCC(=O)O3)[C@@]1(C)C1O[C@@H]12
InChIInChI=1S/C24H30O7.C24H30O6/c1-20-11-15-24(29-15)17(13(20)4-8-22(20)9-6-16(26)30-22)12(19(27)28-3)10-23-18(31-23)14(25)5-7-21(23,24)2;1-22-7-4-13(25)10-12(22)11-14(21(27)28-3)17-15-5-8-24(9-6-16(26)30-24)23(15,2)20-19(29-20)18(17)22/h12-13,15,17-18H,4-11H2,1-3H3;10,14-15,17-20H,4-9,11H2,1-3H3/t12?,13?,15-,17?,18-,20-,21-,22?,23?,24+;14?,15?,17?,18?,19-,20?,22+,23-,24?/m01/s1
InChIKeyAMODADXTUZQLPM-DTGAKLDESA-N
MW844.99 g/mol
LogP5.32
Rot. Bonds2

About methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate

methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate (PubChem CID 157162730) has the molecular formula C48H60O13 and a molecular weight of 844.99 g/mol. Its IUPAC name is methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
PubChem CID157162730
Molecular FormulaC48H60O13
Molecular Weight844.99 g/mol
Exact Mass844.40
IUPAC Namemethyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
SMILESCOC(=O)C1CC23O[C@H]2C(=O)CC[C@]3(C)[C@@]23O[C@H]2C[C@@]2(C)C(CCC24CCC(=O)O4)C13.COC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C1C1CCC3(CCC(=O)O3)[C@@]1(C)C1O[C@@H]12
InChIInChI=1S/C24H30O7.C24H30O6/c1-20-11-15-24(29-15)17(13(20)4-8-22(20)9-6-16(26)30-22)12(19(27)28-3)10-23-18(31-23)14(25)5-7-21(23,24)2;1-22-7-4-13(25)10-12(22)11-14(21(27)28-3)17-15-5-8-24(9-6-16(26)30-24)23(15,2)20-19(29-20)18(17)22/h12-13,15,17-18H,4-11H2,1-3H3;10,14-15,17-20H,4-9,11H2,1-3H3/t12?,13?,15-,17?,18-,20-,21-,22?,23?,24+;14?,15?,17?,18?,19-,20?,22+,23-,24?/m01/s1
InChIKeyAMODADXTUZQLPM-DTGAKLDESA-N
XLogP5.32
TPSA176.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.99
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate with MolForge

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Related Compounds

methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58825369
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58700854
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
(1R,2S,9R,14R,15S,17R)-N-methoxy-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 89372582
methyl (1R,9R,14R,17R)-2,15-dimethyl-5'-oxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 163767611
(1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-9-(2-oxoacetyl)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione;rubidium(1+)
CID 59769803

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate?
The IUPAC name of methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate (CID 157162730) is methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate.
What is the SMILES notation for methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate?
The canonical SMILES for methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate is COC(=O)C1CC23O[C@H]2C(=O)CC[C@]3(C)[C@@]23O[C@H]2C[C@@]2(C)C(CCC24CCC(=O)O4)C13.COC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C1C1CCC3(CCC(=O)O3)[C@@]1(C)C1O[C@@H]12.
What is the InChIKey of methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate?
The InChIKey is AMODADXTUZQLPM-DTGAKLDESA-N. The full InChI is InChI=1S/C24H30O7.C24H30O6/c1-20-11-15-24(29-15)17(13(20)4-8-22(20)9-6-16(26)30-22)12(19(27)28-3)10-23-18(31-23)14(25)5-7-21(23,24)2;1-22-7-4-13(25)10-12(22)11-14(21(27)28-3)17-15-5-8-24(9-6-16(26)30-24)23(15,2)20-19(29-20)18(17)22/h12-13,15,17-18H,4-11H2,1-3H3;10,14-15,17-20H,4-9,11H2,1-3H3/t12?,13?,15-,17?,18-,20-,21-,22?,23?,24+;14?,15?,17?,18?,19-,20?,22+,23-,24?/m01/s1.
What are the key properties of methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate?
methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate has a molecular weight of 844.99 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate is sourced from PubChem (CID 157162730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).