(+)-tirucallol

(+)-tirucallol

CAS: 514-46-5

Formula: C30H50O

SMILES: [H][C@]1(CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@@H](C)CCC=C(C)C

IUPAC: (1S,3aS,5aR,7S,9aS,11aS)-3a,6,6,9a,11a-pentamethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26-,28-,29-,30-/m0/s1

Composition: C (84.44%), H (11.81%), O (3.75%)

Molar Mass: 426.729

Atom Count: 81

Heavy Atom Count: 31

Properties

Properties

Common Names	(+)-tirucallol
Aromatic Ring Count	0
Asymmetric Atom Count	7
Exact Mass	426.38616623
Formal Charge	0
FSP3	0.87
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	1
InChIKey	CAHGCLMLTWQZNJ-HGKXYCPESA-N
Lipinski's Rule of Five
Molar Refractivity	134.54
Topological Polar Surface Area	20.23
Polarizability	53.28
Ring Count	4
Rotatable Bond Count	4

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Purity	LeadTime	CAS	PacketSize	UnitPrice
98%	<7 Days	514-46-5		$155.21-$1,617.55$155.21$327.25$523.60$1,028.50$1,617.55