(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C21H30NO+ — CID 67680118

IUPAC(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESC[N@+]1(CC2CC2)CC[C@]23CCCCC2C1Cc1ccc(O)cc13
InChIInChI=1S/C21H29NO/c1-22(14-15-5-6-15)11-10-21-9-3-2-4-18(21)20(22)12-16-7-8-17(23)13-19(16)21/h7-8,13,15,18,20H,2-6,9-12,14H2,1H3/p+1/t18?,20?,21-,22-/m1/s1
InChIKeyYOOGQFUBRLMUDX-QZRMGYTESA-O
MW312.48 g/mol
LogP4.01
Rot. Bonds2

About (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 67680118) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID67680118
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Name(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESC[N@+]1(CC2CC2)CC[C@]23CCCCC2C1Cc1ccc(O)cc13
InChIInChI=1S/C21H29NO/c1-22(14-15-5-6-15)11-10-21-9-3-2-4-18(21)20(22)12-16-7-8-17(23)13-19(16)21/h7-8,13,15,18,20H,2-6,9-12,14H2,1H3/p+1/t18?,20?,21-,22-/m1/s1
InChIKeyYOOGQFUBRLMUDX-QZRMGYTESA-O
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 67680118) is (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is C[N@+]1(CC2CC2)CC[C@]23CCCCC2C1Cc1ccc(O)cc13.
What is the InChIKey of (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is YOOGQFUBRLMUDX-QZRMGYTESA-O. The full InChI is InChI=1S/C21H29NO/c1-22(14-15-5-6-15)11-10-21-9-3-2-4-18(21)20(22)12-16-7-8-17(23)13-19(16)21/h7-8,13,15,18,20H,2-6,9-12,14H2,1H3/p+1/t18?,20?,21-,22-/m1/s1.
What are the key properties of (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 312.48 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-17-(cyclopropylmethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 67680118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).