(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C26H38O5 — CID 56645794

IUPAC(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C(C)(C)C)O[C@H]4[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H38O5/c1-13-11-25-14(2)9-17-18(23(17,6)7)16(20(25)28)10-15-12-30-24(8,22(3,4)5)31-21(15)26(25,29)19(13)27/h10-11,14,16-19,21,27,29H,9,12H2,1-8H3/t14-,16?,17-,18+,19+,21-,24?,25?,26-/m1/s1
InChIKeyHHFJXZNOFVRZPQ-KUSAGFOISA-N
MW430.59 g/mol
LogP3.64
Rot. Bonds

About (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 56645794) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID56645794
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C(C)(C)C)O[C@H]4[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H38O5/c1-13-11-25-14(2)9-17-18(23(17,6)7)16(20(25)28)10-15-12-30-24(8,22(3,4)5)31-21(15)26(25,29)19(13)27/h10-11,14,16-19,21,27,29H,9,12H2,1-8H3/t14-,16?,17-,18+,19+,21-,24?,25?,26-/m1/s1
InChIKeyHHFJXZNOFVRZPQ-KUSAGFOISA-N
XLogP3.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Related Compounds

(1R,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 125130935
(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 14890529
(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 145317036
(4S,5R,6R,14R,16R,18R)-4,5-dihydroxy-3,15,15,18-tetramethyl-8-(2,4,6-trimethylphenyl)-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 56645989
[(1S,4S,5S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] methanesulfonate
CID 129179231
[(1R,4S,5S,6R,13S,14S,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate
CID 125181800
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184
[(1S,4S,5S,6R,13S,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 2,4,6-trimethylbenzoate
CID 173382057
(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
CID 102004829
[(4S,5S,6R,13S,14R,16R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 130235212
(1S,4S,5R,6R,13S,14R,16R,18R)-4-(1,2-benzoxazol-3-yloxy)-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
CID 118177735
[(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 118441105

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 56645794) is (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=CC23C(=O)C(C=C4COC(C)(C(C)(C)C)O[C@H]4[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is HHFJXZNOFVRZPQ-KUSAGFOISA-N. The full InChI is InChI=1S/C26H38O5/c1-13-11-25-14(2)9-17-18(23(17,6)7)16(20(25)28)10-15-12-30-24(8,22(3,4)5)31-21(15)26(25,29)19(13)27/h10-11,14,16-19,21,27,29H,9,12H2,1-8H3/t14-,16?,17-,18+,19+,21-,24?,25?,26-/m1/s1.
What are the key properties of (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 430.59 g/mol, XLogP of 3.64, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,14R,16R,18R)-8-tert-butyl-4,5-dihydroxy-3,8,15,15,18-pentamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 56645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).