methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C40H47NO14 — CID 157028820

IUPACmethyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34C(C(=O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C40H47NO14/c1-19(2)14-26(43)53-29-31-39-18-51-40(31,35(48)50-8)32(45)27(44)30(39)38(7)17-24(42)28(20(3)22(38)16-25(39)52-34(29)47)54-33(46)23(15-21-12-10-9-11-13-21)41-36(49)55-37(4,5)6/h9-14,22-23,25,29-32,45H,15-18H2,1-8H3,(H,41,49)/t22-,23-,25+,29+,30?,31+,32-,38-,39+,40-/m0/s1
InChIKeySEVZPNOUBHFUBQ-YTSXSBMJSA-N
MW765.81 g/mol
LogP2.85
Rot. Bonds8

About methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 157028820) has the molecular formula C40H47NO14 and a molecular weight of 765.81 g/mol. Its IUPAC name is methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID157028820
Molecular FormulaC40H47NO14
Molecular Weight765.81 g/mol
Exact Mass765.30
IUPAC Namemethyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34C(C(=O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C40H47NO14/c1-19(2)14-26(43)53-29-31-39-18-51-40(31,35(48)50-8)32(45)27(44)30(39)38(7)17-24(42)28(20(3)22(38)16-25(39)52-34(29)47)54-33(46)23(15-21-12-10-9-11-13-21)41-36(49)55-37(4,5)6/h9-14,22-23,25,29-32,45H,15-18H2,1-8H3,(H,41,49)/t22-,23-,25+,29+,30?,31+,32-,38-,39+,40-/m0/s1
InChIKeySEVZPNOUBHFUBQ-YTSXSBMJSA-N
XLogP2.85
TPSA207.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.81
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The IUPAC name of methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 157028820) is methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34C(C(=O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24.
What is the InChIKey of methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The InChIKey is SEVZPNOUBHFUBQ-YTSXSBMJSA-N. The full InChI is InChI=1S/C40H47NO14/c1-19(2)14-26(43)53-29-31-39-18-51-40(31,35(48)50-8)32(45)27(44)30(39)38(7)17-24(42)28(20(3)22(38)16-25(39)52-34(29)47)54-33(46)23(15-21-12-10-9-11-13-21)41-36(49)55-37(4,5)6/h9-14,22-23,25,29-32,45H,15-18H2,1-8H3,(H,41,49)/t22-,23-,25+,29+,30?,31+,32-,38-,39+,40-/m0/s1.
What are the key properties of methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 765.81 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,6R,8R,13S,16R,17S)-16-hydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-10-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,11,15-trioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 157028820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).