Surfactin (mixture of Lypopeptides) from bacillus subtilis

Catalog	DGS24730312
CAS	24730-31-2
Structure
Synonyms	Surfactin C
IUPAC Name	3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Molecular Weight	1036.34
Molecular Formula	C53H93N7O13
InChI	InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
InChI Key	NJGWOFRZMQRKHT-WGVNQGGSSA-N
Boiling Point	1268.3±65.0 °C (Predicted)
Purity	98%
Density	1.037±0.06 g/cm³ (Predicted)
Solubility	Soluble in ethanol (10 mg/mL), clear, slightly yellow
Appearance	White to faint yellow powder
Complexity	1800
EC Number	607-428-2
Exact Mass	1035.68313605
Formal Charge	0
Heavy Atom Count	73
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	9
Isomeric SMILES	CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
MDL Number	MFCD00082048
Monoisotopic Mass	1035.68313605
pKa	4.00±0.10 (Predicted)
Rotatable Bond Count	24
Storage Conditions	-20 °C
Topological Polar Surface Area	305 Ų
XLogP3-AA	8.8