(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C21H31NO — CID 155091962

IUPAC(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCC[C@@H](C)NC1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H31NO/c1-3-14(2)22-20-9-11-21-10-5-4-6-18(21)17(20)12-15-7-8-16(23)13-19(15)21/h7-8,13-14,17-18,20,22-23H,3-6,9-12H2,1-2H3/t14-,17-,18?,20?,21-/m1/s1
InChIKeyIVCSTKMCJPEDOH-QJHBLBFTSA-N
MW313.49 g/mol
LogP4.54
Rot. Bonds3

About (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 155091962) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID155091962
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCC[C@@H](C)NC1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C21H31NO/c1-3-14(2)22-20-9-11-21-10-5-4-6-18(21)17(20)12-15-7-8-16(23)13-19(15)21/h7-8,13-14,17-18,20,22-23H,3-6,9-12H2,1-2H3/t14-,17-,18?,20?,21-/m1/s1
InChIKeyIVCSTKMCJPEDOH-QJHBLBFTSA-N
XLogP4.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 163481967
(1R,9S,10S)-17-(cyclobutylmethyl)tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 129253369
(1R,9R)-17-[[(1R)-1-cyclopropylethyl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 130291654
(1R,9R,10S)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6556524
(1S,9S,10R)-17-propyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916720
(1S,9S,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 6916395
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
(1R,9R,10R)-17-[(1R)-1-cyclopropylethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 171382292
(1R,9R,10R)-17,17-dimethyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 59745526
(1R)-17-[(2R)-but-3-en-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 140626114
17-but-3-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 123783024
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 86278691

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 155091962) is (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is CC[C@@H](C)NC1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is IVCSTKMCJPEDOH-QJHBLBFTSA-N. The full InChI is InChI=1S/C21H31NO/c1-3-14(2)22-20-9-11-21-10-5-4-6-18(21)17(20)12-15-7-8-16(23)13-19(15)21/h7-8,13-14,17-18,20,22-23H,3-6,9-12H2,1-2H3/t14-,17-,18?,20?,21-/m1/s1.
What are the key properties of (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 313.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-17-[[(2R)-butan-2-yl]amino]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 155091962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).