1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine

C25H41NO — CID 54488415

IUPAC1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine
SMILESCC1[C@@H](N2CCCCC2)CC2C3CC[C@H]4CC5OC5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H41NO/c1-16-21(26-11-5-4-6-12-26)14-20-18-8-7-17-13-22-23(27-22)15-25(17,3)19(18)9-10-24(16,20)2/h16-23H,4-15H2,1-3H3/t16?,17-,18?,19?,20?,21-,22?,23?,24+,25-/m0/s1
InChIKeyXUAAKMJQMFUSIG-DTPJJMIXSA-N
MW371.61 g/mol
LogP5.51
Rot. Bonds1

About 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine

1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine (PubChem CID 54488415) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine.

Molecular Properties

Compound Name1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine
PubChem CID54488415
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine
SMILESCC1[C@@H](N2CCCCC2)CC2C3CC[C@H]4CC5OC5C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H41NO/c1-16-21(26-11-5-4-6-12-26)14-20-18-8-7-17-13-22-23(27-22)15-25(17,3)19(18)9-10-24(16,20)2/h16-23H,4-15H2,1-3H3/t16?,17-,18?,19?,20?,21-,22?,23?,24+,25-/m0/s1
InChIKeyXUAAKMJQMFUSIG-DTPJJMIXSA-N
XLogP5.51
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine with MolForge

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Related Compounds

(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88518354
(2S,4R,6S,12S,14S,16S)-2,16-dimethyl-14-pyrrolidin-1-yl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 89371595
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70522873
10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 20525615
(10S,13S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 146156992
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-amino-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 67897503
[(10S,13S)-17-acetyloxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154790164
(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 126968916
(2S,3S,10S,13S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 56604932
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine?
The IUPAC name of 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine (CID 54488415) is 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine.
What is the SMILES notation for 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine?
The canonical SMILES for 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine is CC1[C@@H](N2CCCCC2)CC2C3CC[C@H]4CC5OC5C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine?
The InChIKey is XUAAKMJQMFUSIG-DTPJJMIXSA-N. The full InChI is InChI=1S/C25H41NO/c1-16-21(26-11-5-4-6-12-26)14-20-18-8-7-17-13-22-23(27-22)15-25(17,3)19(18)9-10-24(16,20)2/h16-23H,4-15H2,1-3H3/t16?,17-,18?,19?,20?,21-,22?,23?,24+,25-/m0/s1.
What are the key properties of 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine?
1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine has a molecular weight of 371.61 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,8S,14S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-14-yl]piperidine is sourced from PubChem (CID 54488415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).