ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

C30H40N2O9 — CID 90125705

IUPACethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C30H40N2O9/c1-4-17-10-16-11-21-24(17)31(13-16)9-8-19-20-12-18(6-7-22(20)32(25(19)21)30(37)38-5-2)40-29-28(36)27(35)26(34)23(41-29)14-39-15(3)33/h6-7,12,16-17,21,23-24,26-29,34-36H,4-5,8-11,13-14H2,1-3H3/t16-,17-,21+,23+,24?,26+,27-,28+,29?/m0/s1
InChIKeyAWBOZYJFFJOLMM-FLEVKZDCSA-N
MW572.66 g/mol
LogP2.16
Rot. Bonds6

About ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate

ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (PubChem CID 90125705) has the molecular formula C30H40N2O9 and a molecular weight of 572.66 g/mol. Its IUPAC name is ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
PubChem CID90125705
Molecular FormulaC30H40N2O9
Molecular Weight572.66 g/mol
Exact Mass572.27
IUPAC Nameethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate
SMILESCCOC(=O)n1c2c(c3cc(OC4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3
InChIInChI=1S/C30H40N2O9/c1-4-17-10-16-11-21-24(17)31(13-16)9-8-19-20-12-18(6-7-22(20)32(25(19)21)30(37)38-5-2)40-29-28(36)27(35)26(34)23(41-29)14-39-15(3)33/h6-7,12,16-17,21,23-24,26-29,34-36H,4-5,8-11,13-14H2,1-3H3/t16-,17-,21+,23+,24?,26+,27-,28+,29?/m0/s1
InChIKeyAWBOZYJFFJOLMM-FLEVKZDCSA-N
XLogP2.16
TPSA139.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The IUPAC name of ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate (CID 90125705) is ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is CCOC(=O)n1c2c(c3cc(OC4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)ccc31)CCN1C[C@H]3C[C@H](CC)C1[C@H]2C3.
What is the InChIKey of ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
The InChIKey is AWBOZYJFFJOLMM-FLEVKZDCSA-N. The full InChI is InChI=1S/C30H40N2O9/c1-4-17-10-16-11-21-24(17)31(13-16)9-8-19-20-12-18(6-7-22(20)32(25(19)21)30(37)38-5-2)40-29-28(36)27(35)26(34)23(41-29)14-39-15(3)33/h6-7,12,16-17,21,23-24,26-29,34-36H,4-5,8-11,13-14H2,1-3H3/t16-,17-,21+,23+,24?,26+,27-,28+,29?/m0/s1.
What are the key properties of ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate?
ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate has a molecular weight of 572.66 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,15S,17S)-7-[(3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate is sourced from PubChem (CID 90125705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).