(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone

C40H54O9 — CID 25111940

IUPAC(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILESCCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@@H](C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIInChI=1S/C40H54O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,42,47H,14-17H2,1-13H3/t21-,22-,27-,40+/m1/s1
InChIKeyVCHNRICAPWWRIS-SBMKCSHNSA-N
MW678.86 g/mol
LogP7.39
Rot. Bonds7

About (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone

(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone (PubChem CID 25111940) has the molecular formula C40H54O9 and a molecular weight of 678.86 g/mol. Its IUPAC name is (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone.

Molecular Properties

Compound Name(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
PubChem CID25111940
Molecular FormulaC40H54O9
Molecular Weight678.86 g/mol
Exact Mass678.38
IUPAC Name(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone
SMILESCCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@@H](C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
InChIInChI=1S/C40H54O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,42,47H,14-17H2,1-13H3/t21-,22-,27-,40+/m1/s1
InChIKeyVCHNRICAPWWRIS-SBMKCSHNSA-N
XLogP7.39
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone?
The IUPAC name of (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone (CID 25111940) is (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone.
What is the SMILES notation for (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone?
The canonical SMILES for (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone is CCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@@H](C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C.
What is the InChIKey of (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone?
The InChIKey is VCHNRICAPWWRIS-SBMKCSHNSA-N. The full InChI is InChI=1S/C40H54O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,42,47H,14-17H2,1-13H3/t21-,22-,27-,40+/m1/s1.
What are the key properties of (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone?
(4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone has a molecular weight of 678.86 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,14S,14aR)-6-hexanoyl-4a,7-dihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-14,14a-dihydro-8H-chromeno[2,3-a]xanthene-1,3,9,11-tetrone is sourced from PubChem (CID 25111940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).