(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol

C28H35NO — CID 14413056

IUPAC(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol
SMILESCC(C)=CCC[C@]12c3cc4c(cc3CC[C@@]1(C)[C@H](C)CC[C@@H]2O)[nH]c1ccccc14
InChIInChI=1S/C28H35NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,16-17,19,26,29-30H,7,11-15H2,1-4H3/t19-,26+,27+,28-/m1/s1
InChIKeyBWCQRIGHZTXFEA-AIERRPMVSA-N
MW401.59 g/mol
LogP7.05
Rot. Bonds3

About (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol

(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol (PubChem CID 14413056) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol.

Molecular Properties

Compound Name(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol
PubChem CID14413056
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol
SMILESCC(C)=CCC[C@]12c3cc4c(cc3CC[C@@]1(C)[C@H](C)CC[C@@H]2O)[nH]c1ccccc14
InChIInChI=1S/C28H35NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,16-17,19,26,29-30H,7,11-15H2,1-4H3/t19-,26+,27+,28-/m1/s1
InChIKeyBWCQRIGHZTXFEA-AIERRPMVSA-N
XLogP7.05
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol?
The IUPAC name of (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol (CID 14413056) is (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol.
What is the SMILES notation for (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol?
The canonical SMILES for (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol is CC(C)=CCC[C@]12c3cc4c(cc3CC[C@@]1(C)[C@H](C)CC[C@@H]2O)[nH]c1ccccc14.
What is the InChIKey of (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol?
The InChIKey is BWCQRIGHZTXFEA-AIERRPMVSA-N. The full InChI is InChI=1S/C28H35NO/c1-18(2)8-7-14-28-23-17-22-21-9-5-6-10-24(21)29-25(22)16-20(23)13-15-27(28,4)19(3)11-12-26(28)30/h5-6,8-10,16-17,19,26,29-30H,7,11-15H2,1-4H3/t19-,26+,27+,28-/m1/s1.
What are the key properties of (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol?
(16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol has a molecular weight of 401.59 g/mol, XLogP of 7.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,17R,20S,21R)-16,17-dimethyl-21-(4-methylpent-3-enyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-20-ol is sourced from PubChem (CID 14413056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).