(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene

C38H54O2 — CID 101175552

IUPAC(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3C=C[C@]12C)CC[C@@H]1[C@H]5C=C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C38H54O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-22-30-24(21-29(23)25(27)17-19-37(31,33)7)10-12-28-26(30)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h17-22,25-28,31-34H,9-16H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeySTTYMDRAGMJKBD-BOWIWJBSSA-N
MW542.85 g/mol
LogP9.32
Rot. Bonds2

About (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene

(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene (PubChem CID 101175552) has the molecular formula C38H54O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene.

Molecular Properties

Compound Name(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene
PubChem CID101175552
Molecular FormulaC38H54O2
Molecular Weight542.85 g/mol
Exact Mass542.41
IUPAC Name(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3C=C[C@]12C)CC[C@@H]1[C@H]5C=C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12
InChIInChI=1S/C38H54O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-22-30-24(21-29(23)25(27)17-19-37(31,33)7)10-12-28-26(30)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h17-22,25-28,31-34H,9-16H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1
InChIKeySTTYMDRAGMJKBD-BOWIWJBSSA-N
XLogP9.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene?
The IUPAC name of (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene (CID 101175552) is (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene.
What is the SMILES notation for (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene?
The canonical SMILES for (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene is CC(C)(C)O[C@H]1CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@@H]3C=C[C@]12C)CC[C@@H]1[C@H]5C=C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@H]12.
What is the InChIKey of (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene?
The InChIKey is STTYMDRAGMJKBD-BOWIWJBSSA-N. The full InChI is InChI=1S/C38H54O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-22-30-24(21-29(23)25(27)17-19-37(31,33)7)10-12-28-26(30)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h17-22,25-28,31-34H,9-16H2,1-8H3/t25-,26-,27-,28-,31+,32+,33+,34+,37+,38+/m1/s1.
What are the key properties of (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene?
(4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene has a molecular weight of 542.85 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8S,11S,12S,18R,21S,22S,25S,26S)-7,21-dimethyl-8,22-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.018,26.021,25]octacosa-1,3(15),5,16,19-pentaene is sourced from PubChem (CID 101175552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).