(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene

C38H46O2 — CID 101175555

IUPAC(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2c3ccc4cc5ccc6c(c5cc4c3C=C[C@]12C)C=C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61
InChIInChI=1S/C38H46O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h9-12,17-22,31-34H,13-16H2,1-8H3/t31-,32-,33-,34-,37-,38-/m0/s1
InChIKeyLXESJGCOHVSBMR-FFIZALLVSA-N
MW534.78 g/mol
LogP10.18
Rot. Bonds2

About (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene

(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene (PubChem CID 101175555) has the molecular formula C38H46O2 and a molecular weight of 534.78 g/mol. Its IUPAC name is (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene.

Molecular Properties

Compound Name(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene
PubChem CID101175555
Molecular FormulaC38H46O2
Molecular Weight534.78 g/mol
Exact Mass534.35
IUPAC Name(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene
SMILESCC(C)(C)O[C@H]1CC[C@H]2c3ccc4cc5ccc6c(c5cc4c3C=C[C@]12C)C=C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61
InChIInChI=1S/C38H46O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h9-12,17-22,31-34H,13-16H2,1-8H3/t31-,32-,33-,34-,37-,38-/m0/s1
InChIKeyLXESJGCOHVSBMR-FFIZALLVSA-N
XLogP10.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene?
The IUPAC name of (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene (CID 101175555) is (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene.
What is the SMILES notation for (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene?
The canonical SMILES for (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene is CC(C)(C)O[C@H]1CC[C@H]2c3ccc4cc5ccc6c(c5cc4c3C=C[C@]12C)C=C[C@]1(C)[C@@H](OC(C)(C)C)CC[C@@H]61.
What is the InChIKey of (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene?
The InChIKey is LXESJGCOHVSBMR-FFIZALLVSA-N. The full InChI is InChI=1S/C38H46O2/c1-35(2,3)39-33-15-13-31-27-11-9-23-21-24-10-12-28-26(30(24)22-29(23)25(27)17-19-37(31,33)7)18-20-38(8)32(28)14-16-34(38)40-36(4,5)6/h9-12,17-22,31-34H,13-16H2,1-8H3/t31-,32-,33-,34-,37-,38-/m0/s1.
What are the key properties of (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene?
(7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene has a molecular weight of 534.78 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,11S,21S,24S,25S)-7,25-dimethyl-8,24-bis[(2-methylpropan-2-yl)oxy]heptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,4(12),5,13,15,18,20(28),26-nonaene is sourced from PubChem (CID 101175555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).