(1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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 162972681) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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	162972681
Molecular Formula	C28H40O8
Molecular Weight	504.62 g/mol
Exact Mass	504.27
IUPAC Name	(1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]43)[C@@]56C)C2)[C@@H]1O
InChI	InChI=1S/C28H40O8/c1-12-17-11-18(29)19-16-7-6-14-10-15(36-26-23(32)24(33-5)21(30)13(2)35-26)8-9-27(14,3)20(16)22(31)25(34-12)28(17,19)4/h6,12-13,15-17,19-21,23-26,30,32H,7-11H2,1-5H3/t12-,13+,15-,16-,17-,19-,20+,21-,23+,24-,25-,26+,27-,28+/m0/s1
InChIKey	XRMPIDCTIXYPNC-IORYADRLSA-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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 162972681) is (1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]43)[C@@]56C)C2)[C@@H]1O.

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

What are the key properties of (1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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 162972681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).