[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate

C30H38N2O10 — CID 129211455

IUPAC[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)CCNC(=O)[C@H](C)O)=CC[C@]4(OC(=O)CCNC(=O)[C@H](C)O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C30H38N2O10/c1-16(33)27(37)31-13-9-22(35)40-21-8-12-30(42-23(36)10-14-32-28(38)17(2)34)19-5-4-11-29(30)24-18(15-19)6-7-20(39-3)25(24)41-26(21)29/h6-8,16-17,19,26,33-34H,4-5,9-15H2,1-3H3,(H,31,37)(H,32,38)/t16-,17-,19-,26+,29+,30-/m0/s1
InChIKeyOHPAFMKCTQPEPO-OSSGQLEPSA-N
MW586.64 g/mol
LogP0.94
Rot. Bonds11

About [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate

[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (PubChem CID 129211455) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
PubChem CID129211455
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Name[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)CCNC(=O)[C@H](C)O)=CC[C@]4(OC(=O)CCNC(=O)[C@H](C)O)[C@@H](CCC[C@@]314)C2
InChIInChI=1S/C30H38N2O10/c1-16(33)27(37)31-13-9-22(35)40-21-8-12-30(42-23(36)10-14-32-28(38)17(2)34)19-5-4-11-29(30)24-18(15-19)6-7-20(39-3)25(24)41-26(21)29/h6-8,16-17,19,26,33-34H,4-5,9-15H2,1-3H3,(H,31,37)(H,32,38)/t16-,17-,19-,26+,29+,30-/m0/s1
InChIKeyOHPAFMKCTQPEPO-OSSGQLEPSA-N
XLogP0.94
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The IUPAC name of [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (CID 129211455) is [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.
What is the SMILES notation for [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The canonical SMILES for [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)CCNC(=O)[C@H](C)O)=CC[C@]4(OC(=O)CCNC(=O)[C@H](C)O)[C@@H](CCC[C@@]314)C2.
What is the InChIKey of [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
The InChIKey is OHPAFMKCTQPEPO-OSSGQLEPSA-N. The full InChI is InChI=1S/C30H38N2O10/c1-16(33)27(37)31-13-9-22(35)40-21-8-12-30(42-23(36)10-14-32-28(38)17(2)34)19-5-4-11-29(30)24-18(15-19)6-7-20(39-3)25(24)41-26(21)29/h6-8,16-17,19,26,33-34H,4-5,9-15H2,1-3H3,(H,31,37)(H,32,38)/t16-,17-,19-,26+,29+,30-/m0/s1.
What are the key properties of [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?
[(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate has a molecular weight of 586.64 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,13S,17S)-17-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 129211455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).