(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol

C37H44O9 — CID 46840959

IUPAC(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol
SMILESCO[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c3c(c21)Oc1c([C@H]2O[C@H](C)[C@@H](C)c4c(C)c(O)cc(O)c42)c(O)c(C)c2c1[C@H]3O[C@H](C)[C@H]2C
InChIInChI=1S/C37H44O9/c1-12-18(7)43-33(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-34-27(24)35(29)46-36-28-25(17(6)32(41)30(34)36)14(3)20(9)45-37(28)42-10/h11-14,18-20,33-34,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,33+,34-,37+/m1/s1
InChIKeyDYDDLIPFZTXTKD-HFFYXFNSSA-N
MW632.75 g/mol
LogP7.93
Rot. Bonds2

About (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol

(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol (PubChem CID 46840959) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol.

Molecular Properties

Compound Name(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol
PubChem CID46840959
Molecular FormulaC37H44O9
Molecular Weight632.75 g/mol
Exact Mass632.30
IUPAC Name(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol
SMILESCO[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c3c(c21)Oc1c([C@H]2O[C@H](C)[C@@H](C)c4c(C)c(O)cc(O)c42)c(O)c(C)c2c1[C@H]3O[C@H](C)[C@H]2C
InChIInChI=1S/C37H44O9/c1-12-18(7)43-33(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-34-27(24)35(29)46-36-28-25(17(6)32(41)30(34)36)14(3)20(9)45-37(28)42-10/h11-14,18-20,33-34,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,33+,34-,37+/m1/s1
InChIKeyDYDDLIPFZTXTKD-HFFYXFNSSA-N
XLogP7.93
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol?
The IUPAC name of (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol (CID 46840959) is (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol.
What is the SMILES notation for (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol?
The canonical SMILES for (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol is CO[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c3c(c21)Oc1c([C@H]2O[C@H](C)[C@@H](C)c4c(C)c(O)cc(O)c42)c(O)c(C)c2c1[C@H]3O[C@H](C)[C@H]2C.
What is the InChIKey of (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol?
The InChIKey is DYDDLIPFZTXTKD-HFFYXFNSSA-N. The full InChI is InChI=1S/C37H44O9/c1-12-18(7)43-33(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-34-27(24)35(29)46-36-28-25(17(6)32(41)30(34)36)14(3)20(9)45-37(28)42-10/h11-14,18-20,33-34,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,33+,34-,37+/m1/s1.
What are the key properties of (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol?
(1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol has a molecular weight of 632.75 g/mol, XLogP of 7.93, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,9S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-9-methoxy-4,6,7,16,18,19-hexamethyl-8,12,20-trioxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2,4,10,13(21),14,16-hexaene-3,15-diol is sourced from PubChem (CID 46840959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).