(1S,4S,5'S,6R,7S,8R,9S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidin]-18-en-16-yl propanoate

• ChemBase ID: 204481
• Molecular Formular: C30H47NO3
• Molecular Mass: 469.69908
• Monoisotopic Mass: 469.35559437
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)CC)CC4)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)NC[C@H](CC1)C)C)C
• Canonical SMILES: CCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3C2CC[C@]2(C3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@@H](CN2)C)C)C1)C
• InChI: InChI=1S/C30H47NO3/c1-6-26(32)33-21-10-12-28(4)20(15-21)7-8-22-23(28)11-13-29(5)24(22)16-25-27(29)19(3)30(34-25)14-9-18(2)17-31-30/h7,18-19,21-25,27,31H,6,8-17H2,1-5H3/t18-,19-,21-,22+,23?,24?,25-,27-,28-,29-,30+/m0/s1
• InChIKey: RRKWIQVQKFFJJW-LKDFBHNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5'S,6R,7S,8R,9S,13R,16S)-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'-piperidin]-18-en-16-yl propanoate
• IUPAC Traditional name: (1S,4S,5'S,6R,7S,8R,9S,13R,16S)-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'-piperidin]-18-en-16-yl propanoate

Database IDs

• PubChem SID: 164260391
• PubChem CID: 16401147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.573421
• LogD (pH = 7.4): 3.639936
• Log P: 5.7515388
• Molar Refractivity: 135.7252 cm^3
• Polarizability: 54.355698 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds