(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

• ChemBase ID: 210842
• Molecular Formular: C34H58ClNO3
• Molecular Mass: 564.28222
• Monoisotopic Mass: 563.4105224
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CCOCC3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C.Cl
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCN1CCOCC1)C)C.Cl
• InChI: InChI=1S/C34H57NO3.ClH/c1-24(2)7-6-8-25(3)29-11-12-30-28-10-9-26-23-27(38-32(36)15-18-35-19-21-37-22-20-35)13-16-33(26,4)31(28)14-17-34(29,30)5;/h9,24-25,27-31H,6-8,10-23H2,1-5H3;1H/t25-,27+,28+,29-,30+,31+,33+,34-;/m1./s1
• InChIKey: DHKPWSYKRQIJRD-FRLYOMOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164266752
• PubChem CID: 52994110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.312908
• LogD (pH = 7.4): 7.397186
• Log P: 7.464025
• Molar Refractivity: 156.9709 cm^3
• Polarizability: 62.464325 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds