trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate

C39H43NO12 — CID 11308580

IUPACtrimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)N1CCC[C@H]1C(=O)OC)[C@@H]1[C@H]2[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC
InChIInChI=1S/C39H43NO12/c1-46-31-16-10-7-8-11-17(16)32(47-2)24-19-14-18(23(24)31)27-28(19)39(37(45)51-6)30-21-15-20(29(30)38(27,52-39)36(44)50-5)25(26(21)35(43)49-4)33(41)40-13-9-12-22(40)34(42)48-3/h7-8,10-11,18-22,25-30H,9,12-15H2,1-6H3/t18-,19+,20+,21-,22-,25+,26-,27-,28+,29+,30-,38-,39+/m0/s1
InChIKeyWKRAPCFICBTFFD-QGKIVRMZSA-N
MW717.77 g/mol
LogP2.99
Rot. Bonds7

About trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate

trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate (PubChem CID 11308580) has the molecular formula C39H43NO12 and a molecular weight of 717.77 g/mol. Its IUPAC name is trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate
PubChem CID11308580
Molecular FormulaC39H43NO12
Molecular Weight717.77 g/mol
Exact Mass717.28
IUPAC Nametrimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)N1CCC[C@H]1C(=O)OC)[C@@H]1[C@H]2[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC
InChIInChI=1S/C39H43NO12/c1-46-31-16-10-7-8-11-17(16)32(47-2)24-19-14-18(23(24)31)27-28(19)39(37(45)51-6)30-21-15-20(29(30)38(27,52-39)36(44)50-5)25(26(21)35(43)49-4)33(41)40-13-9-12-22(40)34(42)48-3/h7-8,10-11,18-22,25-30H,9,12-15H2,1-6H3/t18-,19+,20+,21-,22-,25+,26-,27-,28+,29+,30-,38-,39+/m0/s1
InChIKeyWKRAPCFICBTFFD-QGKIVRMZSA-N
XLogP2.99
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.77
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
methyl 1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 65160003
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
methyl (2S)-1-[(2-methoxydibenzofuran-3-yl)carbamoyl]pyrrolidine-2-carboxylate
CID 11874668

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate?
The IUPAC name of trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate (CID 11308580) is trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate?
The canonical SMILES for trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate is COC(=O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)N1CCC[C@H]1C(=O)OC)[C@@H]1[C@H]2[C@]2(C(=O)OC)O[C@@]1(C(=O)OC)[C@@H]1[C@H]2[C@@H]2C[C@H]1c1c2c(OC)c2ccccc2c1OC.
What is the InChIKey of trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate?
The InChIKey is WKRAPCFICBTFFD-QGKIVRMZSA-N. The full InChI is InChI=1S/C39H43NO12/c1-46-31-16-10-7-8-11-17(16)32(47-2)24-19-14-18(23(24)31)27-28(19)39(37(45)51-6)30-21-15-20(29(30)38(27,52-39)36(44)50-5)25(26(21)35(43)49-4)33(41)40-13-9-12-22(40)34(42)48-3/h7-8,10-11,18-22,25-30H,9,12-15H2,1-6H3/t18-,19+,20+,21-,22-,25+,26-,27-,28+,29+,30-,38-,39+/m0/s1.
What are the key properties of trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate?
trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate has a molecular weight of 717.77 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2R,3S,4S,5R,6S,7R,8S,9R,10R,11S,12R)-14,21-dimethoxy-7-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-24-oxaoctacyclo[10.10.1.13,10.15,8.02,11.04,9.013,22.015,20]pentacosa-13,15,17,19,21-pentaene-3,6,10-tricarboxylate is sourced from PubChem (CID 11308580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).