methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate

C53H86N2O14 — CID 159984787

IUPACmethyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)C(=O)OC.COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C31H50N2O8.C22H36O6/c1-18-11-14-33(6)16-21(18)26(35)32-28(37)41-23-15-29(4,27(36)39-8)25(40-17-38-7)20(3)31-12-9-19(2)30(23,5)24(31)22(34)10-13-31;1-13-7-9-22-10-8-15(23)17(22)21(13,4)16(24)11-20(3,19(25)27-6)18(14(22)2)28-12-26-5/h18-21,23-25H,9-17H2,1-8H3,(H,32,35,37);13-14,16-18,24H,7-12H2,1-6H3/t18-,19+,20-,21-,23+,24?,25-,29+,30-,31?;13-,14+,16-,17?,18+,20-,21+,22?/m01/s1
InChIKeyOGEUCMONRXOKSA-BRAWXJOESA-N
MW975.27 g/mol
LogP6.76
Rot. Bonds10

About methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate

methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate (PubChem CID 159984787) has the molecular formula C53H86N2O14 and a molecular weight of 975.27 g/mol. Its IUPAC name is methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate
PubChem CID159984787
Molecular FormulaC53H86N2O14
Molecular Weight975.27 g/mol
Exact Mass974.61
IUPAC Namemethyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate
SMILESCOCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)C(=O)OC.COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C(=O)OC
InChIInChI=1S/C31H50N2O8.C22H36O6/c1-18-11-14-33(6)16-21(18)26(35)32-28(37)41-23-15-29(4,27(36)39-8)25(40-17-38-7)20(3)31-12-9-19(2)30(23,5)24(31)22(34)10-13-31;1-13-7-9-22-10-8-15(23)17(22)21(13,4)16(24)11-20(3,19(25)27-6)18(14(22)2)28-12-26-5/h18-21,23-25H,9-17H2,1-8H3,(H,32,35,37);13-14,16-18,24H,7-12H2,1-6H3/t18-,19+,20-,21-,23+,24?,25-,29+,30-,31?;13-,14+,16-,17?,18+,20-,21+,22?/m01/s1
InChIKeyOGEUCMONRXOKSA-BRAWXJOESA-N
XLogP6.76
TPSA202.53 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.27
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate with MolForge

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Related Compounds

(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-(2-phenylethenyl)tricyclo[5.4.3.01,8]tetradecan-9-one;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
CID 162061189
[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate;[(2R,3S,4S,6R,7R,14R)-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxo-4-(2-phenylethenyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
CID 158988342
[(2S,3S,4S,6R,7R,14R)-4-buta-1,3-dienyl-2,3,4,7,14-pentamethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
CID 91180910
(2R,3S,4R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carbaldehyde
CID 89331189
(2R,3S,4S,6R,7R,14R)-4-ethenyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 59804762
[(2R,3S,4R,6R,7R,14R)-4-ethoxy-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
CID 25144552
(2R,3S,4S,6R,7R,14R)-4-but-1-enyl-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 91188692
[(2R,3S,4R,6R,7R,14R)-4-(3-fluoroprop-2-enyl)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
CID 71065444
[(2R,3S,4R,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-prop-2-ynyl-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
CID 59804839
(2R,3S,4S,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-4-[(E)-2-(4-methyl-1,3-dioxetan-2-yl)ethenyl]tricyclo[5.4.3.01,8]tetradecan-9-one
CID 89245588
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 3-(4-methylpiperazin-1-yl)-3-oxopropanoate
CID 10117183
[(1S,2R,3S,4S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4-aminocyclohexyl)oxycarbonylcarbamate
CID 143474677

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate?
The IUPAC name of methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate (CID 159984787) is methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate is COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](O)C[C@@]1(C)C(=O)OC.COCO[C@H]1[C@H](C)C23CCC(=O)C2[C@@](C)([C@H](C)CC3)[C@H](OC(=O)NC(=O)[C@H]2CN(C)CC[C@@H]2C)C[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate?
The InChIKey is OGEUCMONRXOKSA-BRAWXJOESA-N. The full InChI is InChI=1S/C31H50N2O8.C22H36O6/c1-18-11-14-33(6)16-21(18)26(35)32-28(37)41-23-15-29(4,27(36)39-8)25(40-17-38-7)20(3)31-12-9-19(2)30(23,5)24(31)22(34)10-13-31;1-13-7-9-22-10-8-15(23)17(22)21(13,4)16(24)11-20(3,19(25)27-6)18(14(22)2)28-12-26-5/h18-21,23-25H,9-17H2,1-8H3,(H,32,35,37);13-14,16-18,24H,7-12H2,1-6H3/t18-,19+,20-,21-,23+,24?,25-,29+,30-,31?;13-,14+,16-,17?,18+,20-,21+,22?/m01/s1.
What are the key properties of methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate?
methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate has a molecular weight of 975.27 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,6R,7R,14R)-6-[[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamoyloxy]-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate;methyl (2R,3S,4R,6R,7R,14R)-6-hydroxy-3-(methoxymethoxy)-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecane-4-carboxylate is sourced from PubChem (CID 159984787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).