(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol

C37H44O9 — CID 46840960

IUPAC(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol
SMILESCOC1O[C@H](C)[C@@H](C)c2c(C)c3c(c(O)c21)[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c([C@H]4O[C@H](C)[C@@H](C)c5c(C)c(O)cc(O)c54)c(c21)O3
InChIInChI=1S/C37H44O9/c1-12-18(7)43-34(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-35-28(24)36(29)46-33-17(6)25-14(3)20(9)45-37(42-10)27(25)32(41)30(33)35/h11-14,18-20,34-35,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,34+,35-,37?/m1/s1
InChIKeyGIHKMCLRUJERAC-ITWOFJKESA-N
MW632.75 g/mol
LogP7.93
Rot. Bonds2

About (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol

(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol (PubChem CID 46840960) has the molecular formula C37H44O9 and a molecular weight of 632.75 g/mol. Its IUPAC name is (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol.

Molecular Properties

Compound Name(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol
PubChem CID46840960
Molecular FormulaC37H44O9
Molecular Weight632.75 g/mol
Exact Mass632.30
IUPAC Name(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol
SMILESCOC1O[C@H](C)[C@@H](C)c2c(C)c3c(c(O)c21)[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c([C@H]4O[C@H](C)[C@@H](C)c5c(C)c(O)cc(O)c54)c(c21)O3
InChIInChI=1S/C37H44O9/c1-12-18(7)43-34(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-35-28(24)36(29)46-33-17(6)25-14(3)20(9)45-37(42-10)27(25)32(41)30(33)35/h11-14,18-20,34-35,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,34+,35-,37?/m1/s1
InChIKeyGIHKMCLRUJERAC-ITWOFJKESA-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,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol?
The IUPAC name of (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol (CID 46840960) is (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol.
What is the SMILES notation for (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol?
The canonical SMILES for (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol is COC1O[C@H](C)[C@@H](C)c2c(C)c3c(c(O)c21)[C@@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c([C@H]4O[C@H](C)[C@@H](C)c5c(C)c(O)cc(O)c54)c(c21)O3.
What is the InChIKey of (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol?
The InChIKey is GIHKMCLRUJERAC-ITWOFJKESA-N. The full InChI is InChI=1S/C37H44O9/c1-12-18(7)43-34(26-22(39)11-21(38)15(4)23(12)26)29-31(40)16(5)24-13(2)19(8)44-35-28(24)36(29)46-33-17(6)25-14(3)20(9)45-37(42-10)27(25)32(41)30(33)35/h11-14,18-20,34-35,37-41H,1-10H3/t12-,13-,14-,18-,19-,20-,34+,35-,37?/m1/s1.
What are the key properties of (1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol?
(1R,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(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,7R,8S,18S,19R)-14-[(1S,3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-1-yl]-5-methoxy-7,8,10,16,18,19-hexamethyl-6,12,20-trioxapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,9,13(21),14,16-hexaene-3,15-diol is sourced from PubChem (CID 46840960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).