(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione

About (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione

(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione (PubChem CID 162942458) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione.

Molecular Properties

Compound Name	(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
PubChem CID	162942458
Molecular Formula	C28H40O8
Molecular Weight	504.62 g/mol
Exact Mass	504.27
IUPAC Name	(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
SMILES	CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]4[C@@]3(C)C[C@@H]2O)[C@@]56C)O[C@H](C)[C@H]1O
InChI	InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13+,15-,16-,18-,19+,20+,21-,22-,23+,24+,26-,27-,28+/m0/s1
InChIKey	QEFALKLEMZRSQY-MGCISUQCSA-N
XLogP	2.19
TPSA	111.52 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?

The IUPAC name of (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione (CID 162942458) is (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione.

What is the SMILES notation for (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?

The canonical SMILES for (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione is CO[C@@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]4[C@@]3(C)C[C@@H]2O)[C@@]56C)O[C@H](C)[C@H]1O.

What is the InChIKey of (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?

The InChIKey is QEFALKLEMZRSQY-MGCISUQCSA-N. The full InChI is InChI=1S/C28H40O8/c1-12-16-9-17(29)22-15-7-6-14-8-19(36-21-10-20(33-5)24(31)13(2)34-21)18(30)11-27(14,3)23(15)25(32)26(35-12)28(16,22)4/h6,12-13,15-16,18-24,26,30-31H,7-11H2,1-5H3/t12-,13+,15-,16-,18-,19+,20+,21-,22-,23+,24+,26-,27-,28+/m0/s1.

What are the key properties of (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?

(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione has a molecular weight of 504.62 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione is sourced from PubChem (CID 162942458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).