(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one

C24H30O7 — CID 50900107

IUPAC(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one
SMILESCO[C@@]12O[C@H](C)[C@@H](C)C1=C(C)C(=O)[C@@H]1Cc3c(O)c4c(c(C)c3O[C@]12O)[C@H](C)[C@@H](C)O4
InChIInChI=1S/C24H30O7/c1-9-13(5)29-22-17(9)11(3)21-15(20(22)26)8-16-19(25)12(4)18-10(2)14(6)30-24(18,28-7)23(16,27)31-21/h9-10,13-14,16,26-27H,8H2,1-7H3/t9-,10-,13-,14-,16+,23-,24-/m1/s1
InChIKeyMMMJQXUMBAQZDZ-HVHBJWLESA-N
MW430.50 g/mol
LogP3.12
Rot. Bonds1

About (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one

(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one (PubChem CID 50900107) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one.

Molecular Properties

Compound Name(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one
PubChem CID50900107
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one
SMILESCO[C@@]12O[C@H](C)[C@@H](C)C1=C(C)C(=O)[C@@H]1Cc3c(O)c4c(c(C)c3O[C@]12O)[C@H](C)[C@@H](C)O4
InChIInChI=1S/C24H30O7/c1-9-13(5)29-22-17(9)11(3)21-15(20(22)26)8-16-19(25)12(4)18-10(2)14(6)30-24(18,28-7)23(16,27)31-21/h9-10,13-14,16,26-27H,8H2,1-7H3/t9-,10-,13-,14-,16+,23-,24-/m1/s1
InChIKeyMMMJQXUMBAQZDZ-HVHBJWLESA-N
XLogP3.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one?
The IUPAC name of (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one (CID 50900107) is (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one.
What is the SMILES notation for (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one?
The canonical SMILES for (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one is CO[C@@]12O[C@H](C)[C@@H](C)C1=C(C)C(=O)[C@@H]1Cc3c(O)c4c(c(C)c3O[C@]12O)[C@H](C)[C@@H](C)O4.
What is the InChIKey of (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one?
The InChIKey is MMMJQXUMBAQZDZ-HVHBJWLESA-N. The full InChI is InChI=1S/C24H30O7/c1-9-13(5)29-22-17(9)11(3)21-15(20(22)26)8-16-19(25)12(4)18-10(2)14(6)30-24(18,28-7)23(16,27)31-21/h9-10,13-14,16,26-27H,8H2,1-7H3/t9-,10-,13-,14-,16+,23-,24-/m1/s1.
What are the key properties of (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one?
(3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one has a molecular weight of 430.50 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R,7S,11S,17R,18S)-3,14-dihydroxy-4-methoxy-6,7,9,17,18,20-hexamethyl-2,5,16-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(13),8,14,19-tetraen-10-one is sourced from PubChem (CID 50900107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).