(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol

C28H35NO — CID 126970753

IUPAC(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol
SMILESCC(C)[C@]12CC[C@@]3(C)[C@H](C)CC[C@H](O)[C@@]3(CC1)c1cc3c(cc12)[nH]c1ccccc13
InChIInChI=1S/C28H35NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,25,29-30H,9-14H2,1-4H3/t18-,25+,26+,27+,28-/m1/s1
InChIKeyVQBYLQIQOJUYEJ-AUCOGUPWSA-N
MW401.59 g/mol
LogP6.84
Rot. Bonds1

About (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol

(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol (PubChem CID 126970753) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol.

Molecular Properties

Compound Name(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol
PubChem CID126970753
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol
SMILESCC(C)[C@]12CC[C@@]3(C)[C@H](C)CC[C@H](O)[C@@]3(CC1)c1cc3c(cc12)[nH]c1ccccc13
InChIInChI=1S/C28H35NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,25,29-30H,9-14H2,1-4H3/t18-,25+,26+,27+,28-/m1/s1
InChIKeyVQBYLQIQOJUYEJ-AUCOGUPWSA-N
XLogP6.84
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol?
The IUPAC name of (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol (CID 126970753) is (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol.
What is the SMILES notation for (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol?
The canonical SMILES for (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol is CC(C)[C@]12CC[C@@]3(C)[C@H](C)CC[C@H](O)[C@@]3(CC1)c1cc3c(cc12)[nH]c1ccccc13.
What is the InChIKey of (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol?
The InChIKey is VQBYLQIQOJUYEJ-AUCOGUPWSA-N. The full InChI is InChI=1S/C28H35NO/c1-17(2)27-12-11-26(4)18(3)9-10-25(30)28(26,14-13-27)22-15-20-19-7-5-6-8-23(19)29-24(20)16-21(22)27/h5-8,15-18,25,29-30H,9-14H2,1-4H3/t18-,25+,26+,27+,28-/m1/s1.
What are the key properties of (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol?
(1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol has a molecular weight of 401.59 g/mol, XLogP of 6.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,18S,19R,22S)-18,19-dimethyl-15-propan-2-yl-11-azahexacyclo[13.7.2.01,18.02,14.04,12.05,10]tetracosa-2(14),3,5,7,9,12-hexaen-22-ol is sourced from PubChem (CID 126970753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).