7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione

C22H35NO3 — CID 123363413

IUPAC7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
SMILESCC1CCCC2(C)C3=CC32CCNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C22H35NO3/c1-14-7-6-8-21(5)16-13-22(16,21)9-10-23-18(25)12-17(24)20(3,4)19(26)15(2)11-14/h13-15,17,24H,6-12H2,1-5H3,(H,23,25)
InChIKeyPXWBMHKWRBDNKH-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.63
Rot. Bonds

About 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione

7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione (PubChem CID 123363413) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione.

Molecular Properties

Compound Name7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
PubChem CID123363413
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione
SMILESCC1CCCC2(C)C3=CC32CCNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
InChIInChI=1S/C22H35NO3/c1-14-7-6-8-21(5)16-13-22(16,21)9-10-23-18(25)12-17(24)20(3,4)19(26)15(2)11-14/h13-15,17,24H,6-12H2,1-5H3,(H,23,25)
InChIKeyPXWBMHKWRBDNKH-UHFFFAOYSA-N
XLogP3.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(13Z)-15-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
CID 44223668
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233
(4S,13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142095362
(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142099495
(11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177217
(4S,9S,11E,13Z)-4-hydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177224
(8Z,10E)-2-hydroxy-1,9,13,15-tetramethyl-5-azabicyclo[12.2.0]hexadeca-8,10-diene-4,16-dione
CID 142177257
(11E,13Z)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177270
(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247799
(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247820
(13Z,15S)-4-hydroxy-5,7,9,15-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247839
(8S,13Z,15S)-4,8-dihydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247887

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione?
The IUPAC name of 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione (CID 123363413) is 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione.
What is the SMILES notation for 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione?
The canonical SMILES for 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione is CC1CCCC2(C)C3=CC32CCNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.
What is the InChIKey of 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione?
The InChIKey is PXWBMHKWRBDNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-7-6-8-21(5)16-13-22(16,21)9-10-23-18(25)12-17(24)20(3,4)19(26)15(2)11-14/h13-15,17,24H,6-12H2,1-5H3,(H,23,25).
What are the key properties of 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione?
7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione has a molecular weight of 361.53 g/mol, XLogP of 3.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8,8,10,12,16-pentamethyl-4-azatricyclo[14.2.0.01,17]octadec-17-ene-5,9-dione is sourced from PubChem (CID 123363413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).