(3S,4''aS,5'R,6''aS,8''R,10''bR)-3'',3'',6''a,7,7,8'',10''b-heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-d][1,3]dioxine]

• ChemBase ID: 202629
• Molecular Formular: C26H44O5
• Molecular Mass: 436.62456
• Monoisotopic Mass: 436.31887451
• SMILES: [C@]12([C@]3(O[C@@]4(COC(OCC4)(C)C)CC3)[C@@H](CCC1[C@]1([C@@H](OC(OC1)(C)C)CC2)C)C)C
• Canonical SMILES: C[C@@H]1CCC2[C@]([C@]31CC[C@]1(O3)CCOC(OC1)(C)C)(C)CC[C@H]1[C@@]2(C)COC(O1)(C)C
• InChI: InChI=1S/C26H44O5/c1-18-8-9-19-23(6)16-28-22(4,5)30-20(23)10-11-24(19,7)26(18)13-12-25(31-26)14-15-27-21(2,3)29-17-25/h18-20H,8-17H2,1-7H3/t18-,19?,20+,23+,24+,25+,26-/m1/s1
• InChIKey: JPCPUGHXRFGTIL-TZXWHMQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4''aS,5'R,6''aS,8''R,10''bR)-3'',3'',6''a,7,7,8'',10''b-heptamethyl-decahydro-1''H-dispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-d][1,3]dioxine]
• IUPAC Traditional name: (3S,4''aS,5'R,6''aS,8''R,10''bR)-3'',3'',6''a,7,7,8'',10''b-heptamethyl-octahydrodispiro[1,6-dioxepane-3,2'-oxolane-5',7''-naphtho[2,1-d][1,3]dioxine]

Database IDs

• PubChem SID: 164258539
• PubChem CID: 16400266

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2173877
• LogD (pH = 7.4): 4.2173877
• Log P: 4.2173877
• Molar Refractivity: 120.4847 cm^3
• Polarizability: 48.438133 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds