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

C22H32O — CID 163481967

IUPAC(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCCC[C@@H](C)C1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C22H32O/c1-3-6-15(2)18-10-12-22-11-5-4-7-20(22)19(18)13-16-8-9-17(23)14-21(16)22/h8-9,14-15,18-20,23H,3-7,10-13H2,1-2H3/t15-,18?,19+,20?,22-/m1/s1
InChIKeyCFIDOBRDSNLMTO-KJSBBWFXSA-N
MW312.50 g/mol
LogP5.84
Rot. Bonds3

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

(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 163481967) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

Compound Name(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
PubChem CID163481967
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
SMILESCCC[C@@H](C)C1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C22H32O/c1-3-6-15(2)18-10-12-22-11-5-4-7-20(22)19(18)13-16-8-9-17(23)14-21(16)22/h8-9,14-15,18-20,23H,3-7,10-13H2,1-2H3/t15-,18?,19+,20?,22-/m1/s1
InChIKeyCFIDOBRDSNLMTO-KJSBBWFXSA-N
XLogP5.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(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
(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,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
(1R,9R,10R)-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 86278691
(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
(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,9S,10R)-17-methyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 98566280
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)-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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The IUPAC name of (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) is (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.
What is the SMILES notation for (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The canonical SMILES for (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is CCC[C@@H](C)C1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
The InChIKey is CFIDOBRDSNLMTO-KJSBBWFXSA-N. The full InChI is InChI=1S/C22H32O/c1-3-6-15(2)18-10-12-22-11-5-4-7-20(22)19(18)13-16-8-9-17(23)14-21(16)22/h8-9,14-15,18-20,23H,3-7,10-13H2,1-2H3/t15-,18?,19+,20?,22-/m1/s1.
What are the key properties of (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?
(1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 312.50 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-17-[(2R)-pentan-2-yl]tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 163481967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).