methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate

C46H54N2O13 — CID 59045435

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(C)c(-c2ccc(OC(=O)C(C)(C)C)cc2)n3Cc2ccc(OCCN3CCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C46H54N2O13/c1-27-36-25-35(59-44-42(58-30(4)51)40(57-29(3)50)39(56-28(2)49)41(61-44)43(52)54-8)19-20-37(36)48(38(27)32-13-17-34(18-14-32)60-45(53)46(5,6)7)26-31-11-15-33(16-12-31)55-24-23-47-21-9-10-22-47/h11-20,25,39-42,44H,9-10,21-24,26H2,1-8H3/t39-,40-,41-,42+,44+/m0/s1
InChIKeyVMUMBSKIIDBNNK-KBOQVYCESA-N
MW842.94 g/mol
LogP6.16
Rot. Bonds14

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate (PubChem CID 59045435) has the molecular formula C46H54N2O13 and a molecular weight of 842.94 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate
PubChem CID59045435
Molecular FormulaC46H54N2O13
Molecular Weight842.94 g/mol
Exact Mass842.36
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(C)c(-c2ccc(OC(=O)C(C)(C)C)cc2)n3Cc2ccc(OCCN3CCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C46H54N2O13/c1-27-36-25-35(59-44-42(58-30(4)51)40(57-29(3)50)39(56-28(2)49)41(61-44)43(52)54-8)19-20-37(36)48(38(27)32-13-17-34(18-14-32)60-45(53)46(5,6)7)26-31-11-15-33(16-12-31)55-24-23-47-21-9-10-22-47/h11-20,25,39-42,44H,9-10,21-24,26H2,1-8H3/t39-,40-,41-,42+,44+/m0/s1
InChIKeyVMUMBSKIIDBNNK-KBOQVYCESA-N
XLogP6.16
TPSA167.36 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate (CID 59045435) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(C)c(-c2ccc(OC(=O)C(C)(C)C)cc2)n3Cc2ccc(OCCN3CCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate?
The InChIKey is VMUMBSKIIDBNNK-KBOQVYCESA-N. The full InChI is InChI=1S/C46H54N2O13/c1-27-36-25-35(59-44-42(58-30(4)51)40(57-29(3)50)39(56-28(2)49)41(61-44)43(52)54-8)19-20-37(36)48(38(27)32-13-17-34(18-14-32)60-45(53)46(5,6)7)26-31-11-15-33(16-12-31)55-24-23-47-21-9-10-22-47/h11-20,25,39-42,44H,9-10,21-24,26H2,1-8H3/t39-,40-,41-,42+,44+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate has a molecular weight of 842.94 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-5-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 59045435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).