methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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

C29H37NO12 — CID 162649795

IUPACmethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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@@H](C)N)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C29H37NO12/c1-11(2)7-17(32)41-20-22-28-10-39-29(22,26(37)38-6)23(34)18(33)21(28)27(5)9-15(31)19(42-24(35)13(4)30)12(3)14(27)8-16(28)40-25(20)36/h7,13-14,16,18,20-23,33-34H,8-10,30H2,1-6H3/t13-,14+,16-,18-,20-,21-,22-,23+,27+,28-,29+/m1/s1
InChIKeyYBWFXTXDBQYTND-HGQUSXARSA-N
MW591.61 g/mol
LogP-0.15
Rot. Bonds5

About methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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 162649795) has the molecular formula C29H37NO12 and a molecular weight of 591.61 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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 CID162649795
Molecular FormulaC29H37NO12
Molecular Weight591.61 g/mol
Exact Mass591.23
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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@@H](C)N)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
InChIInChI=1S/C29H37NO12/c1-11(2)7-17(32)41-20-22-28-10-39-29(22,26(37)38-6)23(34)18(33)21(28)27(5)9-15(31)19(42-24(35)13(4)30)12(3)14(27)8-16(28)40-25(20)36/h7,13-14,16,18,20-23,33-34H,8-10,30H2,1-6H3/t13-,14+,16-,18-,20-,21-,22-,23+,27+,28-,29+/m1/s1
InChIKeyYBWFXTXDBQYTND-HGQUSXARSA-N
XLogP-0.15
TPSA197.98 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 5-0.15
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-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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 162649795) is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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@@H](C)N)=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-[(2R)-2-aminopropanoyl]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 YBWFXTXDBQYTND-HGQUSXARSA-N. The full InChI is InChI=1S/C29H37NO12/c1-11(2)7-17(32)41-20-22-28-10-39-29(22,26(37)38-6)23(34)18(33)21(28)27(5)9-15(31)19(42-24(35)13(4)30)12(3)14(27)8-16(28)40-25(20)36/h7,13-14,16,18,20-23,33-34H,8-10,30H2,1-6H3/t13-,14+,16-,18-,20-,21-,22-,23+,27+,28-,29+/m1/s1.
What are the key properties of methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10-[(2R)-2-aminopropanoyl]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-[(2R)-2-aminopropanoyl]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 591.61 g/mol, XLogP of -0.15, 5 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-[(2R)-2-aminopropanoyl]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 162649795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).