(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol

C25H39NO3 — CID 122184962

IUPAC(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol
SMILESCC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4CC[C@@]5(O)C[C@]43C=N5)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C25H39NO3/c1-20(2)18-8-9-22(4)19(21(18,3)11-12-25(20)28-13-14-29-25)6-5-17-7-10-24(27)15-23(17,22)16-26-24/h16-19,27H,5-15H2,1-4H3/t17-,18+,19-,21+,22-,23+,24-/m1/s1
InChIKeyNDIREZMSFMEHPW-WJEUCWBXSA-N
MW401.59 g/mol
LogP4.94
Rot. Bonds

About (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol

(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol (PubChem CID 122184962) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol.

Molecular Properties

Compound Name(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol
PubChem CID122184962
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol
SMILESCC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4CC[C@@]5(O)C[C@]43C=N5)[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C25H39NO3/c1-20(2)18-8-9-22(4)19(21(18,3)11-12-25(20)28-13-14-29-25)6-5-17-7-10-24(27)15-23(17,22)16-26-24/h16-19,27H,5-15H2,1-4H3/t17-,18+,19-,21+,22-,23+,24-/m1/s1
InChIKeyNDIREZMSFMEHPW-WJEUCWBXSA-N
XLogP4.94
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol?
The IUPAC name of (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol (CID 122184962) is (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol.
What is the SMILES notation for (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol?
The canonical SMILES for (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol is CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4CC[C@@]5(O)C[C@]43C=N5)[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol?
The InChIKey is NDIREZMSFMEHPW-WJEUCWBXSA-N. The full InChI is InChI=1S/C25H39NO3/c1-20(2)18-8-9-22(4)19(21(18,3)11-12-25(20)28-13-14-29-25)6-5-17-7-10-24(27)15-23(17,22)16-26-24/h16-19,27H,5-15H2,1-4H3/t17-,18+,19-,21+,22-,23+,24-/m1/s1.
What are the key properties of (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol?
(1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol has a molecular weight of 401.59 g/mol, XLogP of 4.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,5'R,10'R,11'R,14'R,17'R)-2',6',6',10'-tetramethylspiro[1,3-dioxolane-2,7'-18-azapentacyclo[15.2.1.01,14.02,11.05,10]icos-18-ene]-17'-ol is sourced from PubChem (CID 122184962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).