(4S,5'R,6R,7S,8R,9S,13S,16R,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl acetate

• ChemBase ID: 204312
• Molecular Formular: C29H47NO3
• Molecular Mass: 457.68838
• Monoisotopic Mass: 457.35559437
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](C[C@H](OC(=O)C)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@@H](CC1)C)C)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)C1CC[C@@H]3[C@](C1CC2)(C)CC[C@H](C3)OC(=O)C)C
• InChI: InChI=1S/C29H47NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26,30H,6-16H2,1-5H3/t17-,18+,20+,21-,22?,23?,24?,25+,26+,27+,28+,29-/m1/s1
• InChIKey: JOQMJOQWYFDNSH-RIZSIWNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5'R,6R,7S,8R,9S,13S,16R,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidine]-16-yl acetate
• IUPAC Traditional name: (4S,5'R,6R,7S,8R,9S,13S,16R,18S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane-6,2'-piperidine]-16-yl acetate

Database IDs

• PubChem SID: 164260222
• PubChem CID: 16401108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2784646
• LogD (pH = 7.4): 3.3449798
• Log P: 5.4565825
• Molar Refractivity: 130.2483 cm^3
• Polarizability: 52.752495 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds