methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C32H41NO13 — CID 162663266

IUPACmethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)NC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C32H41NO13/c1-13(2)8-20(36)46-24-26-31-12-43-32(26,29(41)42-7)27(39)22(38)25(31)30(6)11-18(35)23(45-21(37)9-14(3)33-16(5)34)15(4)17(30)10-19(31)44-28(24)40/h8,14,17,19,22,24-27,38-39H,9-12H2,1-7H3,(H,33,34)/t14-,17-,19+,22+,24+,25+,26+,27-,30-,31+,32-/m0/s1
InChIKeyLUFUBWXWXUYCQP-FXHQYRKWSA-N
MW647.67 g/mol
LogP0.42
Rot. Bonds7

About methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 162663266) has the molecular formula C32H41NO13 and a molecular weight of 647.67 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID162663266
Molecular FormulaC32H41NO13
Molecular Weight647.67 g/mol
Exact Mass647.26
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILESCOC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)NC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C32H41NO13/c1-13(2)8-20(36)46-24-26-31-12-43-32(26,29(41)42-7)27(39)22(38)25(31)30(6)11-18(35)23(45-21(37)9-14(3)33-16(5)34)15(4)17(30)10-19(31)44-28(24)40/h8,14,17,19,22,24-27,38-39H,9-12H2,1-7H3,(H,33,34)/t14-,17-,19+,22+,24+,25+,26+,27-,30-,31+,32-/m0/s1
InChIKeyLUFUBWXWXUYCQP-FXHQYRKWSA-N
XLogP0.42
TPSA201.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-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 (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The IUPAC name of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 162663266) is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)C[C@H](C)NC(C)=O)=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 (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
The InChIKey is LUFUBWXWXUYCQP-FXHQYRKWSA-N. The full InChI is InChI=1S/C32H41NO13/c1-13(2)8-20(36)46-24-26-31-12-43-32(26,29(41)42-7)27(39)22(38)25(31)30(6)11-18(35)23(45-21(37)9-14(3)33-16(5)34)15(4)17(30)10-19(31)44-28(24)40/h8,14,17,19,22,24-27,38-39H,9-12H2,1-7H3,(H,33,34)/t14-,17-,19+,22+,24+,25+,26+,27-,30-,31+,32-/m0/s1.
What are the key properties of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 647.67 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(3S)-3-acetamidobutanoyl]oxy-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 162663266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).