(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

C30H38O5 — CID 56645989

IUPAC(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
SMILESCC1=CC23C(=O)C(C=C4COC(c5c(C)cc(C)cc5C)O[C@H]4[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H38O5/c1-14-8-15(2)22(16(3)9-14)27-34-13-19-11-20-23-21(28(23,6)7)10-18(5)29(25(20)32)12-17(4)24(31)30(29,33)26(19)35-27/h8-9,11-12,18,20-21,23-24,26-27,31,33H,10,13H2,1-7H3/t18-,20?,21-,23+,24+,26-,27?,29?,30-/m1/s1
InChIKeyAUANIEIJDLUEAA-WETGSGBESA-N
MW478.63 g/mol
LogP4.50
Rot. Bonds1

About (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

(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 (PubChem CID 56645989) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56645989
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name(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
SMILESCC1=CC23C(=O)C(C=C4COC(c5c(C)cc(C)cc5C)O[C@H]4[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H38O5/c1-14-8-15(2)22(16(3)9-14)27-34-13-19-11-20-23-21(28(23,6)7)10-18(5)29(25(20)32)12-17(4)24(31)30(29,33)26(19)35-27/h8-9,11-12,18,20-21,23-24,26-27,31,33H,10,13H2,1-7H3/t18-,20?,21-,23+,24+,26-,27?,29?,30-/m1/s1
InChIKeyAUANIEIJDLUEAA-WETGSGBESA-N
XLogP4.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.50
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)-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 with MolForge

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Related Compounds

(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
(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
[(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
(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,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(methoxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 118177728
[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 121231384
(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
[(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,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
[(10S,14R)-5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 173381728
(5,6-dihydroxy-3,7,11,11,14-pentamethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl) 2-methylbut-2-enoate
CID 77389706

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC23C(=O)C(C=C4COC(c5c(C)cc(C)cc5C)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)-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?
The InChIKey is AUANIEIJDLUEAA-WETGSGBESA-N. The full InChI is InChI=1S/C30H38O5/c1-14-8-15(2)22(16(3)9-14)27-34-13-19-11-20-23-21(28(23,6)7)10-18(5)29(25(20)32)12-17(4)24(31)30(29,33)26(19)35-27/h8-9,11-12,18,20-21,23-24,26-27,31,33H,10,13H2,1-7H3/t18-,20?,21-,23+,24+,26-,27?,29?,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.63 g/mol, XLogP of 4.50, 1 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)-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 is sourced from PubChem (CID 56645989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).