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

C30H39NO13 — CID 157028883

IUPACmethyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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[C@H](N)C(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4[C@]5(C(=O)OC)OC[C@]34C(C(O)[C@@H]5O)[C@@]2(C)CC1=O
InChIInChI=1S/C30H39NO13/c1-12(2)7-18(33)43-21-23-29-11-41-30(23,27(38)40-6)24(35)19(34)22(29)28(4)9-16(32)20(44-25(36)15(31)10-39-5)13(3)14(28)8-17(29)42-26(21)37/h7,14-15,17,19,21-24,34-35H,8-11,31H2,1-6H3/t14-,15-,17+,19?,21+,22?,23+,24-,28-,29+,30-/m0/s1
InChIKeyDSEMKHIHZXZLRA-WHISPPCESA-N
MW621.64 g/mol
LogP-0.52
Rot. Bonds7

About methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 157028883) has the molecular formula C30H39NO13 and a molecular weight of 621.64 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 CID157028883
Molecular FormulaC30H39NO13
Molecular Weight621.64 g/mol
Exact Mass621.24
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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[C@H](N)C(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4[C@]5(C(=O)OC)OC[C@]34C(C(O)[C@@H]5O)[C@@]2(C)CC1=O
InChIInChI=1S/C30H39NO13/c1-12(2)7-18(33)43-21-23-29-11-41-30(23,27(38)40-6)24(35)19(34)22(29)28(4)9-16(32)20(44-25(36)15(31)10-39-5)13(3)14(28)8-17(29)42-26(21)37/h7,14-15,17,19,21-24,34-35H,8-11,31H2,1-6H3/t14-,15-,17+,19?,21+,22?,23+,24-,28-,29+,30-/m0/s1
InChIKeyDSEMKHIHZXZLRA-WHISPPCESA-N
XLogP-0.52
TPSA207.21 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
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 (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 157028883) is methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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[C@H](N)C(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@H]4[C@]5(C(=O)OC)OC[C@]34C(C(O)[C@@H]5O)[C@@]2(C)CC1=O.
What is the InChIKey of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 DSEMKHIHZXZLRA-WHISPPCESA-N. The full InChI is InChI=1S/C30H39NO13/c1-12(2)7-18(33)43-21-23-29-11-41-30(23,27(38)40-6)24(35)19(34)22(29)28(4)9-16(32)20(44-25(36)15(31)10-39-5)13(3)14(28)8-17(29)42-26(21)37/h7,14-15,17,19,21-24,34-35H,8-11,31H2,1-6H3/t14-,15-,17+,19?,21+,22?,23+,24-,28-,29+,30-/m0/s1.
What are the key properties of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 621.64 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-amino-3-methoxypropanoyl]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 157028883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).