Showing Metabocard for precorrin-2 (BASm0003743)

Common Name	Precorrin-2
Description	Not Available
Structure
Molecular Formula	C₄₂H₄₈N₄O₁₆
Average Mass	864.84770
Monoisotopic Mass	864.30653
IUPAC Name	3-[(9S,10S,14S,15S)-9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-10,15-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,7,11,13(22),16,18-octaen-4-yl]propanoic acid
Traditional Name	3-[(9s,10s,14s,15s)-9,14,20-tris(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-10,15-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,7,11,13(22),16,18-octaen-4-yl]propanoic acid
CAS Registry Number	Not Available
SMILES	C[C@@]1(CC(=O)[O-])/C2=C/c3[nH]c(c(CCC(=O)[O-])c3CC(=O)[O-])Cc3[nH]c(c(CC(=O)[O-])c3CCC(=O)[O-])/C=C3\[NH2+]/C(=C\C(=N2)[C@H]1CCC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]
InChI Identifier	InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1
InChI Key	OQIIYZQTTMKFAU-ZNLOQLQNSA-N
CHEBI ID	CHEBI:58827
State	Not Available
Water Solubility	0.0343 g/l
logP	1.07
logS	-4.40
pKa (Strongest Acidic)	Not Available
pKa (Strongest Basic)	Not Available
Hydrogen Acceptor Count	18
Hydrogen Donor Count	11
Polar Surface Area	354.37 Å²
Rotatable Bond Count	20
Physiological Charge	Not Available
Formal Charge	0
Refractivity	217.23 m³·mol⁻¹
Polarizability	88.44

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